9-acetyloctadec-9-enoic acid

C20H36O3 — CID 123865371

IUPAC9-acetyloctadec-9-enoic acid
SMILESCCCCCCCCC=C(CCCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-9-12-15-19(18(2)21)16-13-10-8-11-14-17-20(22)23/h15H,3-14,16-17H2,1-2H3,(H,22,23)
InChIKeyUKXZZZRFWMPGID-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.07
Rot. Bonds16

About 9-acetyloctadec-9-enoic acid

9-acetyloctadec-9-enoic acid (PubChem CID 123865371) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 9-acetyloctadec-9-enoic acid.

Molecular Properties

Compound Name9-acetyloctadec-9-enoic acid
PubChem CID123865371
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name9-acetyloctadec-9-enoic acid
SMILESCCCCCCCCC=C(CCCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-9-12-15-19(18(2)21)16-13-10-8-11-14-17-20(22)23/h15H,3-14,16-17H2,1-2H3,(H,22,23)
InChIKeyUKXZZZRFWMPGID-UHFFFAOYSA-N
XLogP6.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-9-acetyltetradec-9-enoic acid
CID 87201562
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
butane-2,3-dione;octadecanoic acid
CID 19980044
triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of 9-acetyloctadec-9-enoic acid?
The IUPAC name of 9-acetyloctadec-9-enoic acid (CID 123865371) is 9-acetyloctadec-9-enoic acid.
What is the SMILES notation for 9-acetyloctadec-9-enoic acid?
The canonical SMILES for 9-acetyloctadec-9-enoic acid is CCCCCCCCC=C(CCCCCCCC(=O)O)C(C)=O.
What is the InChIKey of 9-acetyloctadec-9-enoic acid?
The InChIKey is UKXZZZRFWMPGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-4-5-6-7-9-12-15-19(18(2)21)16-13-10-8-11-14-17-20(22)23/h15H,3-14,16-17H2,1-2H3,(H,22,23).
What are the key properties of 9-acetyloctadec-9-enoic acid?
9-acetyloctadec-9-enoic acid has a molecular weight of 324.51 g/mol, XLogP of 6.07, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyloctadec-9-enoic acid is sourced from PubChem (CID 123865371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).