[(Z)-octadec-9-enyl] 3-oxobutanoate

C22H40O3 — CID 87266849

IUPAC[(Z)-octadec-9-enyl] 3-oxobutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23/h10-11H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyAMWMSOYJVUOPLF-KHPPLWFESA-N
MW352.56 g/mol
LogP6.55
Rot. Bonds18

About [(Z)-octadec-9-enyl] 3-oxobutanoate

[(Z)-octadec-9-enyl] 3-oxobutanoate (PubChem CID 87266849) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 3-oxobutanoate
PubChem CID87266849
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name[(Z)-octadec-9-enyl] 3-oxobutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23/h10-11H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyAMWMSOYJVUOPLF-KHPPLWFESA-N
XLogP6.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 172780925
alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 173292862
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
CID 157257666
CID 157257666
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
nonadec-10-enyl 2-aminoacetate
CID 90782859
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
[(E)-hexadec-5-enyl] propanoate
CID 23434883
[(Z)-octadec-9-enyl] 2-(methylamino)acetate
CID 6436362
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 3-oxobutanoate?
The IUPAC name of [(Z)-octadec-9-enyl] 3-oxobutanoate (CID 87266849) is [(Z)-octadec-9-enyl] 3-oxobutanoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 3-oxobutanoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 3-oxobutanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C)=O.
What is the InChIKey of [(Z)-octadec-9-enyl] 3-oxobutanoate?
The InChIKey is AMWMSOYJVUOPLF-KHPPLWFESA-N. The full InChI is InChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23/h10-11H,3-9,12-20H2,1-2H3/b11-10-.
What are the key properties of [(Z)-octadec-9-enyl] 3-oxobutanoate?
[(Z)-octadec-9-enyl] 3-oxobutanoate has a molecular weight of 352.56 g/mol, XLogP of 6.55, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 3-oxobutanoate is sourced from PubChem (CID 87266849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).