9-ethyloctadecanoic acid

C20H40O2 — CID 11045212

IUPAC9-ethyloctadecanoic acid
SMILESCCCCCCCCCC(CC)CCCCCCCC(=O)O
InChIInChI=1S/C20H40O2/c1-3-5-6-7-8-10-13-16-19(4-2)17-14-11-9-12-15-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeySYKGDHPVIVHZOB-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.97
Rot. Bonds17

About 9-ethyloctadecanoic acid

9-ethyloctadecanoic acid (PubChem CID 11045212) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 9-ethyloctadecanoic acid.

Molecular Properties

Compound Name9-ethyloctadecanoic acid
PubChem CID11045212
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name9-ethyloctadecanoic acid
SMILESCCCCCCCCCC(CC)CCCCCCCC(=O)O
InChIInChI=1S/C20H40O2/c1-3-5-6-7-8-10-13-16-19(4-2)17-14-11-9-12-15-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeySYKGDHPVIVHZOB-UHFFFAOYSA-N
XLogP6.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.97
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

7-ethyldodecanoic acid
CID 5282689
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
azane;7-ethyloctadecanedioic acid
CID 173365453
6-ethylnonanoic acid
CID 19689071
5-ethyldecanedioic acid
CID 54495296
4-ethylicosanedioic acid;dihydrochloride
CID 89462723
9-ethyloctadec-12-enoic acid
CID 91579793
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
10-(aminomethyl)octadecanoic acid
CID 155144621
4-decyl-11-pentylnonadecanoic acid
CID 57279723

Frequently Asked Questions

What is the IUPAC name of 9-ethyloctadecanoic acid?
The IUPAC name of 9-ethyloctadecanoic acid (CID 11045212) is 9-ethyloctadecanoic acid.
What is the SMILES notation for 9-ethyloctadecanoic acid?
The canonical SMILES for 9-ethyloctadecanoic acid is CCCCCCCCCC(CC)CCCCCCCC(=O)O.
What is the InChIKey of 9-ethyloctadecanoic acid?
The InChIKey is SYKGDHPVIVHZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-5-6-7-8-10-13-16-19(4-2)17-14-11-9-12-15-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22).
What are the key properties of 9-ethyloctadecanoic acid?
9-ethyloctadecanoic acid has a molecular weight of 312.54 g/mol, XLogP of 6.97, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyloctadecanoic acid is sourced from PubChem (CID 11045212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).