3-ethylhexadecanoic acid

C18H36O2 — CID 14298660

IUPAC3-ethylhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC)CC(=O)O
InChIInChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(4-2)16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyAHEOTLHCWRYRBD-UHFFFAOYSA-N
MW284.48 g/mol
LogP6.19
Rot. Bonds15

About 3-ethylhexadecanoic acid

3-ethylhexadecanoic acid (PubChem CID 14298660) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 3-ethylhexadecanoic acid.

Molecular Properties

Compound Name3-ethylhexadecanoic acid
PubChem CID14298660
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name3-ethylhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC)CC(=O)O
InChIInChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(4-2)16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyAHEOTLHCWRYRBD-UHFFFAOYSA-N
XLogP6.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 56.19
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

3-ethyloctanoic acid;neodymium
CID 174650378
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-heptylpentanedioic acid
CID 14574131
3-tetradecyloctadecanoic acid
CID 18954670
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-ethylnonanoic acid;piperidine
CID 175583791
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
2-(9-ethyltetradecyl)butanedioic acid
CID 174907381
3-(3-aminopropyl)decanoic acid
CID 21259292
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexadecanoic acid?
The IUPAC name of 3-ethylhexadecanoic acid (CID 14298660) is 3-ethylhexadecanoic acid.
What is the SMILES notation for 3-ethylhexadecanoic acid?
The canonical SMILES for 3-ethylhexadecanoic acid is CCCCCCCCCCCCCC(CC)CC(=O)O.
What is the InChIKey of 3-ethylhexadecanoic acid?
The InChIKey is AHEOTLHCWRYRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(4-2)16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20).
What are the key properties of 3-ethylhexadecanoic acid?
3-ethylhexadecanoic acid has a molecular weight of 284.48 g/mol, XLogP of 6.19, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexadecanoic acid is sourced from PubChem (CID 14298660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).