2-Amyl 3-butenoic acid

C9H16O2 — CID 5282666

IUPAC2-ethenylheptanoic acid
SMILESCCCCCC(C=C)C(=O)O
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h4,8H,2-3,5-7H2,1H3,(H,10,11)
InChIKeyVJICCZIMJKBXME-UHFFFAOYSA-N
MW156.22 g/mol
LogP3.10
Rot. Bonds6

About 2-Amyl 3-butenoic acid

2-Amyl 3-butenoic acid (PubChem CID 5282666) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-ethenylheptanoic acid.

Molecular Properties

Compound Name2-Amyl 3-butenoic acid
PubChem CID5282666
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-ethenylheptanoic acid
SMILESCCCCCC(C=C)C(=O)O
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h4,8H,2-3,5-7H2,1H3,(H,10,11)
InChIKeyVJICCZIMJKBXME-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity130

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-14-Methyl-6-pentadecenoic acid
CID 87508980
3-Isopropenyl-6-oxoheptanoic acid
CID 4488713
15-methyl-9Z-hexadecenoic acid
CID 23815282
(z)-14-Methyl-9-pentadecenoic acid
CID 11414145
4-Methyl-7,11-heptadecadienoic acid
CID 10468893
15-methyl-11Z-hexadecenoic acid
CID 11065463
15-Methylhexadec-11-enoic acid
CID 71371114
14-Methyl-6-pentadecenoic acid
CID 73098024
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
2-(Prop-2-en-1-yl)heptanoicacid
CID 13010746
2-(2-Methylpropyl)hex-5-enoic acid
CID 17824969

Frequently Asked Questions

What is the IUPAC name of 2-Amyl 3-butenoic acid?
The IUPAC name of 2-Amyl 3-butenoic acid (CID 5282666) is 2-ethenylheptanoic acid.
What is the SMILES notation for 2-Amyl 3-butenoic acid?
The canonical SMILES for 2-Amyl 3-butenoic acid is CCCCCC(C=C)C(=O)O.
What is the InChIKey of 2-Amyl 3-butenoic acid?
The InChIKey is VJICCZIMJKBXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h4,8H,2-3,5-7H2,1H3,(H,10,11).
What are the key properties of 2-Amyl 3-butenoic acid?
2-Amyl 3-butenoic acid has a molecular weight of 156.22 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Amyl 3-butenoic acid is sourced from PubChem (CID 5282666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).