CAS 18999-28-5|CAS 10352-88-2|2-Heptenoic acid|(2E)-hept-2-enoic acid|(E)-2-heptenoic acid|7:1, n-5|2-heptenoic acid|2-heptenoic acids|hept-2-enoic acids|alpha.beta-Heptensaeure|3-(n-butyl)acrylic a...

General Information

Structure

Molecular Formula

C₇H₁₂O₂

Molecular Mass

128.16898

Exact Mass

128.08372962

Charge

InChI

InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+

InChIKey

YURNCBVQZBJDAJ-AATRIKPKSA-N

Canonic Smiles

CCCC/C=C/C(=O)O

Isomeric Smiles

C(=C\CCCC)/C(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-0.11

LogD (pH = 5.5)

1.64

Log P

2.25

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

5.00

Polar Surface Area

37.30

Polarizability

14.36

Molar Refractivity

36.77

LOG S

-2.32

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-Heptenoic acid7:1, n-52-heptenoic acidshept-2-enoic acidsalpha.beta-Heptensaeure3-(n-butyl)acrylic acidHept-2-ensaeure(1-hexenyl)carboxylic acidC7:1, n-5alpha-heptenoic acid2-heptenoic acid(E)-2-heptenoic acidC7:1, n-5 transalpha-Hexylen-alpha-carbonsaeure(E)-hept-2-enoic acidtrans-Hept-2-ensaeuretrans-2-heptenoic acidtrans-acide heptene-2-oiqueHept-2t-ensaeure7:1, n-5 transhept-2t-enoic acid(E)-hept-2-enoic acidtrans-hept-2-enoic acid

IUPAC name

(2E)-hept-2-enoic acid hept-2-enoic acid

IUPAC Traditional name

(E)-2-heptenoic acid 2-heptenoic acid hept-2-enoic acid

Names and Identifiers

Registration numbers

PubChem SID

1609717872471231324712361

PubChem CID

5282709

CAS Number

18999-28-510352-88-2