12-acetyloctadecanoic acid

C20H38O3 — CID 23455085

IUPAC12-acetyloctadecanoic acid
SMILESCCCCCCC(CCCCCCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C20H38O3/c1-3-4-5-12-15-19(18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h19H,3-17H2,1-2H3,(H,22,23)
InChIKeyVUCDVAKCSACOID-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.15
Rot. Bonds17

About 12-acetyloctadecanoic acid

12-acetyloctadecanoic acid (PubChem CID 23455085) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is 12-acetyloctadecanoic acid.

Molecular Properties

Compound Name12-acetyloctadecanoic acid
PubChem CID23455085
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name12-acetyloctadecanoic acid
SMILESCCCCCCC(CCCCCCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C20H38O3/c1-3-4-5-12-15-19(18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h19H,3-17H2,1-2H3,(H,22,23)
InChIKeyVUCDVAKCSACOID-UHFFFAOYSA-N
XLogP6.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-pentylnonan-2-one
CID 21290467
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
3-butylundecan-2-one
CID 10922232
2-butyloctanoic acid;dodecanoic acid
CID 88793942
9-aminopentadecanoic acid
CID 87304604

Frequently Asked Questions

What is the IUPAC name of 12-acetyloctadecanoic acid?
The IUPAC name of 12-acetyloctadecanoic acid (CID 23455085) is 12-acetyloctadecanoic acid.
What is the SMILES notation for 12-acetyloctadecanoic acid?
The canonical SMILES for 12-acetyloctadecanoic acid is CCCCCCC(CCCCCCCCCCC(=O)O)C(C)=O.
What is the InChIKey of 12-acetyloctadecanoic acid?
The InChIKey is VUCDVAKCSACOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-3-4-5-12-15-19(18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h19H,3-17H2,1-2H3,(H,22,23).
What are the key properties of 12-acetyloctadecanoic acid?
12-acetyloctadecanoic acid has a molecular weight of 326.52 g/mol, XLogP of 6.15, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyloctadecanoic acid is sourced from PubChem (CID 23455085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).