docosanoic acid;(Z)-icos-9-enoic acid

C42H82O4 — CID 159601642

IUPACdocosanoic acid;(Z)-icos-9-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C20H38O2/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/h2-21H2,1H3,(H,23,24);11-12H,2-10,13-19H2,1H3,(H,21,22)/b;12-11-
InChIKeyMLOCEVRFZHPNPT-LATCQUSVSA-N
MW651.11 g/mol
LogP14.78
Rot. Bonds37

About docosanoic acid;(Z)-icos-9-enoic acid

docosanoic acid;(Z)-icos-9-enoic acid (PubChem CID 159601642) has the molecular formula C42H82O4 and a molecular weight of 651.11 g/mol. Its IUPAC name is docosanoic acid;(Z)-icos-9-enoic acid.

Molecular Properties

Compound Namedocosanoic acid;(Z)-icos-9-enoic acid
PubChem CID159601642
Molecular FormulaC42H82O4
Molecular Weight651.11 g/mol
Exact Mass650.62
IUPAC Namedocosanoic acid;(Z)-icos-9-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C20H38O2/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/h2-21H2,1H3,(H,23,24);11-12H,2-10,13-19H2,1H3,(H,21,22)/b;12-11-
InChIKeyMLOCEVRFZHPNPT-LATCQUSVSA-N
XLogP14.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 514.78
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

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
icos-8-enoic acid
CID 53436342

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;(Z)-icos-9-enoic acid?
The IUPAC name of docosanoic acid;(Z)-icos-9-enoic acid (CID 159601642) is docosanoic acid;(Z)-icos-9-enoic acid.
What is the SMILES notation for docosanoic acid;(Z)-icos-9-enoic acid?
The canonical SMILES for docosanoic acid;(Z)-icos-9-enoic acid is CCCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of docosanoic acid;(Z)-icos-9-enoic acid?
The InChIKey is MLOCEVRFZHPNPT-LATCQUSVSA-N. The full InChI is InChI=1S/C22H44O2.C20H38O2/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/h2-21H2,1H3,(H,23,24);11-12H,2-10,13-19H2,1H3,(H,21,22)/b;12-11-.
What are the key properties of docosanoic acid;(Z)-icos-9-enoic acid?
docosanoic acid;(Z)-icos-9-enoic acid has a molecular weight of 651.11 g/mol, XLogP of 14.78, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;(Z)-icos-9-enoic acid is sourced from PubChem (CID 159601642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).