acetyl (Z)-octadec-9-enoate

C20H36O3 — CID 11174744

IUPACacetyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)=O
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)23-19(2)21/h10-11H,3-9,12-18H2,1-2H3/b11-10-
InChIKeyGSYXUNSNAIRSOP-KHPPLWFESA-N
MW324.51 g/mol
LogP6.11
Rot. Bonds15

About acetyl (Z)-octadec-9-enoate

acetyl (Z)-octadec-9-enoate (PubChem CID 11174744) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is acetyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameacetyl (Z)-octadec-9-enoate
PubChem CID11174744
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Nameacetyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)=O
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)23-19(2)21/h10-11H,3-9,12-18H2,1-2H3/b11-10-
InChIKeyGSYXUNSNAIRSOP-KHPPLWFESA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.11
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

acetic acid;acetyl (Z)-octadec-9-enoate
CID 175114309
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
acetyl dec-3-enoate
CID 174638238
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
acetyl dodecanoate;azane
CID 174531393
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979

Frequently Asked Questions

What is the IUPAC name of acetyl (Z)-octadec-9-enoate?
The IUPAC name of acetyl (Z)-octadec-9-enoate (CID 11174744) is acetyl (Z)-octadec-9-enoate.
What is the SMILES notation for acetyl (Z)-octadec-9-enoate?
The canonical SMILES for acetyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)=O.
What is the InChIKey of acetyl (Z)-octadec-9-enoate?
The InChIKey is GSYXUNSNAIRSOP-KHPPLWFESA-N. The full InChI is InChI=1S/C20H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)23-19(2)21/h10-11H,3-9,12-18H2,1-2H3/b11-10-.
What are the key properties of acetyl (Z)-octadec-9-enoate?
acetyl (Z)-octadec-9-enoate has a molecular weight of 324.51 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (Z)-octadec-9-enoate is sourced from PubChem (CID 11174744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).