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

C44H88O3 — CID 174511877

IUPACdocosanoic acid;(Z)-docos-13-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-21H2,1H3,(H,23,24);9-10,23H,2-8,11-22H2,1H3/b;10-9-
InChIKeyZAZBXSWERRVKQT-SVMKZPJVSA-N
MW665.19 g/mol
LogP15.47
Rot. Bonds39

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

docosanoic acid;(Z)-docos-13-en-1-ol (PubChem CID 174511877) has the molecular formula C44H88O3 and a molecular weight of 665.19 g/mol. Its IUPAC name is docosanoic acid;(Z)-docos-13-en-1-ol.

Molecular Properties

Compound Namedocosanoic acid;(Z)-docos-13-en-1-ol
PubChem CID174511877
Molecular FormulaC44H88O3
Molecular Weight665.19 g/mol
Exact Mass664.67
IUPAC Namedocosanoic acid;(Z)-docos-13-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-21H2,1H3,(H,23,24);9-10,23H,2-8,11-22H2,1H3/b;10-9-
InChIKeyZAZBXSWERRVKQT-SVMKZPJVSA-N
XLogP15.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.19
LogP ≤ 515.47
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
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
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 docosanoic acid;(Z)-docos-13-en-1-ol?
The IUPAC name of docosanoic acid;(Z)-docos-13-en-1-ol (CID 174511877) is docosanoic acid;(Z)-docos-13-en-1-ol.
What is the SMILES notation for docosanoic acid;(Z)-docos-13-en-1-ol?
The canonical SMILES for docosanoic acid;(Z)-docos-13-en-1-ol is CCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of docosanoic acid;(Z)-docos-13-en-1-ol?
The InChIKey is ZAZBXSWERRVKQT-SVMKZPJVSA-N. The full InChI is InChI=1S/C22H44O2.C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-21H2,1H3,(H,23,24);9-10,23H,2-8,11-22H2,1H3/b;10-9-.
What are the key properties of docosanoic acid;(Z)-docos-13-en-1-ol?
docosanoic acid;(Z)-docos-13-en-1-ol has a molecular weight of 665.19 g/mol, XLogP of 15.47, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;(Z)-docos-13-en-1-ol is sourced from PubChem (CID 174511877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).