(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate

C54H104O4 — CID 88508616

IUPAC(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17,19H,3-16,18,20-35H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b19-17-;10-9-
InChIKeyFFVQULFZGFYYKC-TVMTYEMWSA-N
MW817.42 g/mol
LogP18.94
Rot. Bonds47

About (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate

(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate (PubChem CID 88508616) has the molecular formula C54H104O4 and a molecular weight of 817.42 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
PubChem CID88508616
Molecular FormulaC54H104O4
Molecular Weight817.42 g/mol
Exact Mass816.79
IUPAC Name(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17,19H,3-16,18,20-35H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b19-17-;10-9-
InChIKeyFFVQULFZGFYYKC-TVMTYEMWSA-N
XLogP18.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.42
LogP ≤ 518.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
CID 157244345
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
38-icos-13-enoyloxyoctatriacontanoic acid
CID 166097610
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257
19-icos-11-enoyloxynonadecanoic acid
CID 170564328

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate?
The IUPAC name of (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate (CID 88508616) is (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate.
What is the SMILES notation for (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate?
The canonical SMILES for (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate?
The InChIKey is FFVQULFZGFYYKC-TVMTYEMWSA-N. The full InChI is InChI=1S/C36H70O2.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17,19H,3-16,18,20-35H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b19-17-;10-9-.
What are the key properties of (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate?
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate has a molecular weight of 817.42 g/mol, XLogP of 18.94, 47 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate is sourced from PubChem (CID 88508616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).