(Z)-docos-13-en-1-ol;octadecanoic acid

C40H80O3 — CID 174497002

IUPAC(Z)-docos-13-en-1-ol;octadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,23H,2-8,11-22H2,1H3;2-17H2,1H3,(H,19,20)/b10-9-;
InChIKeyFFOBZGWAEKNEGB-KVVVOXFISA-N
MW609.08 g/mol
LogP13.91
Rot. Bonds35

About (Z)-docos-13-en-1-ol;octadecanoic acid

(Z)-docos-13-en-1-ol;octadecanoic acid (PubChem CID 174497002) has the molecular formula C40H80O3 and a molecular weight of 609.08 g/mol. Its IUPAC name is (Z)-docos-13-en-1-ol;octadecanoic acid.

Molecular Properties

Compound Name(Z)-docos-13-en-1-ol;octadecanoic acid
PubChem CID174497002
Molecular FormulaC40H80O3
Molecular Weight609.08 g/mol
Exact Mass608.61
IUPAC Name(Z)-docos-13-en-1-ol;octadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,23H,2-8,11-22H2,1H3;2-17H2,1H3,(H,19,20)/b10-9-;
InChIKeyFFOBZGWAEKNEGB-KVVVOXFISA-N
XLogP13.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 513.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
tetradec-8-enoic acid
CID 54338786

Frequently Asked Questions

What is the IUPAC name of (Z)-docos-13-en-1-ol;octadecanoic acid?
The IUPAC name of (Z)-docos-13-en-1-ol;octadecanoic acid (CID 174497002) is (Z)-docos-13-en-1-ol;octadecanoic acid.
What is the SMILES notation for (Z)-docos-13-en-1-ol;octadecanoic acid?
The canonical SMILES for (Z)-docos-13-en-1-ol;octadecanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-docos-13-en-1-ol;octadecanoic acid?
The InChIKey is FFOBZGWAEKNEGB-KVVVOXFISA-N. The full InChI is InChI=1S/C22H44O.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,23H,2-8,11-22H2,1H3;2-17H2,1H3,(H,19,20)/b10-9-;.
What are the key properties of (Z)-docos-13-en-1-ol;octadecanoic acid?
(Z)-docos-13-en-1-ol;octadecanoic acid has a molecular weight of 609.08 g/mol, XLogP of 13.91, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-docos-13-en-1-ol;octadecanoic acid is sourced from PubChem (CID 174497002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).