3-[(E)-dec-1-enyl]benzoic acid

C17H24O2 — CID 14233876

IUPAC3-[(E)-dec-1-enyl]benzoic acid
SMILESCCCCCCCC/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C17H24O2/c1-2-3-4-5-6-7-8-9-11-15-12-10-13-16(14-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)/b11-9+
InChIKeyJTRLOVOFJCWUHW-PKNBQFBNSA-N
MW260.38 g/mol
LogP5.15
Rot. Bonds9

About 3-[(E)-dec-1-enyl]benzoic acid

3-[(E)-dec-1-enyl]benzoic acid (PubChem CID 14233876) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[(E)-dec-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-dec-1-enyl]benzoic acid
PubChem CID14233876
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3-[(E)-dec-1-enyl]benzoic acid
SMILESCCCCCCCC/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C17H24O2/c1-2-3-4-5-6-7-8-9-11-15-12-10-13-16(14-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)/b11-9+
InChIKeyJTRLOVOFJCWUHW-PKNBQFBNSA-N
XLogP5.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(hydroxymethyl)-3-tridec-1-enylbenzamide
CID 57068829
1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
3-octadec-7-enylbenzoic acid
CID 142668812
[(E)-octadec-1-enyl]benzene
CID 22722345
N,N-dimethylformamide;2-[[3-[(Z)-hex-1-enyl]benzoyl]amino]acetic acid
CID 144855446
(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid
CID 141454583
[3-[(E)-oct-1-enyl]phenyl]methanol
CID 11298937
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
oct-1-enylbenzene;phosphoric acid
CID 159316508
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-dec-1-enyl]benzoic acid?
The IUPAC name of 3-[(E)-dec-1-enyl]benzoic acid (CID 14233876) is 3-[(E)-dec-1-enyl]benzoic acid.
What is the SMILES notation for 3-[(E)-dec-1-enyl]benzoic acid?
The canonical SMILES for 3-[(E)-dec-1-enyl]benzoic acid is CCCCCCCC/C=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-dec-1-enyl]benzoic acid?
The InChIKey is JTRLOVOFJCWUHW-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-3-4-5-6-7-8-9-11-15-12-10-13-16(14-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)/b11-9+.
What are the key properties of 3-[(E)-dec-1-enyl]benzoic acid?
3-[(E)-dec-1-enyl]benzoic acid has a molecular weight of 260.38 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-dec-1-enyl]benzoic acid is sourced from PubChem (CID 14233876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).