(E)-3-ethyl-2-hexylnon-2-enoic acid

C17H32O2 — CID 21314370

IUPAC(E)-3-ethyl-2-hexylnon-2-enoic acid
SMILESCCCCCC/C(CC)=C(\CCCCCC)C(=O)O
InChIInChI=1S/C17H32O2/c1-4-7-9-11-13-15(6-3)16(17(18)19)14-12-10-8-5-2/h4-14H2,1-3H3,(H,18,19)/b16-15+
InChIKeySIGGHLIAMKEUBJ-FOCLMDBBSA-N
MW268.44 g/mol
LogP5.72
Rot. Bonds12

About (E)-3-ethyl-2-hexylnon-2-enoic acid

(E)-3-ethyl-2-hexylnon-2-enoic acid (PubChem CID 21314370) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (E)-3-ethyl-2-hexylnon-2-enoic acid.

Molecular Properties

Compound Name(E)-3-ethyl-2-hexylnon-2-enoic acid
PubChem CID21314370
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(E)-3-ethyl-2-hexylnon-2-enoic acid
SMILESCCCCCC/C(CC)=C(\CCCCCC)C(=O)O
InChIInChI=1S/C17H32O2/c1-4-7-9-11-13-15(6-3)16(17(18)19)14-12-10-8-5-2/h4-14H2,1-3H3,(H,18,19)/b16-15+
InChIKeySIGGHLIAMKEUBJ-FOCLMDBBSA-N
XLogP5.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-ethyl-2-hexylnon-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
2,3-diethylnon-2-enoic acid
CID 150517342
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
3-(2-aminoethyl)-2-hexyloct-2-enoic acid
CID 154478016
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
(2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid
CID 175932047
(E)-3-ethyl-2-methylnon-2-enoate
CID 18356641

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-2-hexylnon-2-enoic acid?
The IUPAC name of (E)-3-ethyl-2-hexylnon-2-enoic acid (CID 21314370) is (E)-3-ethyl-2-hexylnon-2-enoic acid.
What is the SMILES notation for (E)-3-ethyl-2-hexylnon-2-enoic acid?
The canonical SMILES for (E)-3-ethyl-2-hexylnon-2-enoic acid is CCCCCC/C(CC)=C(\CCCCCC)C(=O)O.
What is the InChIKey of (E)-3-ethyl-2-hexylnon-2-enoic acid?
The InChIKey is SIGGHLIAMKEUBJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-7-9-11-13-15(6-3)16(17(18)19)14-12-10-8-5-2/h4-14H2,1-3H3,(H,18,19)/b16-15+.
What are the key properties of (E)-3-ethyl-2-hexylnon-2-enoic acid?
(E)-3-ethyl-2-hexylnon-2-enoic acid has a molecular weight of 268.44 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-2-hexylnon-2-enoic acid is sourced from PubChem (CID 21314370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).