4-ethyl-2-hexyloctanoic acid

C16H32O2 — CID 23205425

IUPAC4-ethyl-2-hexyloctanoic acid
SMILESCCCCCCC(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C16H32O2/c1-4-7-9-10-12-15(16(17)18)13-14(6-3)11-8-5-2/h14-15H,4-13H2,1-3H3,(H,17,18)
InChIKeyNWLIVYJTECLEQP-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.26
Rot. Bonds12

About 4-ethyl-2-hexyloctanoic acid

4-ethyl-2-hexyloctanoic acid (PubChem CID 23205425) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 4-ethyl-2-hexyloctanoic acid.

Molecular Properties

Compound Name4-ethyl-2-hexyloctanoic acid
PubChem CID23205425
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name4-ethyl-2-hexyloctanoic acid
SMILESCCCCCCC(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C16H32O2/c1-4-7-9-10-12-15(16(17)18)13-14(6-3)11-8-5-2/h14-15H,4-13H2,1-3H3,(H,17,18)
InChIKeyNWLIVYJTECLEQP-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.26
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

2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
2-decyl-4-hexyldodecanoic acid
CID 23195131
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
2,9-diethyltetradecanoic acid
CID 174910450
2-(2-ethylhexyl)nonanoic acid;octyl nonanoate
CID 159758073
(2S)-2-butyldecanoic acid
CID 98176194
(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid
CID 87559668
12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid
CID 87788902

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-hexyloctanoic acid?
The IUPAC name of 4-ethyl-2-hexyloctanoic acid (CID 23205425) is 4-ethyl-2-hexyloctanoic acid.
What is the SMILES notation for 4-ethyl-2-hexyloctanoic acid?
The canonical SMILES for 4-ethyl-2-hexyloctanoic acid is CCCCCCC(CC(CC)CCCC)C(=O)O.
What is the InChIKey of 4-ethyl-2-hexyloctanoic acid?
The InChIKey is NWLIVYJTECLEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-7-9-10-12-15(16(17)18)13-14(6-3)11-8-5-2/h14-15H,4-13H2,1-3H3,(H,17,18).
What are the key properties of 4-ethyl-2-hexyloctanoic acid?
4-ethyl-2-hexyloctanoic acid has a molecular weight of 256.43 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-hexyloctanoic acid is sourced from PubChem (CID 23205425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).