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

C36H72O3 — CID 175083189

IUPAC(Z)-docos-13-en-1-ol;tetradecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O.C14H28O2/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/h9-10,23H,2-8,11-22H2,1H3;2-13H2,1H3,(H,15,16)/b10-9-;
InChIKeyQWVPMOQWQNGVSG-KVVVOXFISA-N
MW552.97 g/mol
LogP12.35
Rot. Bonds31

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

(Z)-docos-13-en-1-ol;tetradecanoic acid (PubChem CID 175083189) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is (Z)-docos-13-en-1-ol;tetradecanoic acid.

Molecular Properties

Compound Name(Z)-docos-13-en-1-ol;tetradecanoic acid
PubChem CID175083189
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Name(Z)-docos-13-en-1-ol;tetradecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O.C14H28O2/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/h9-10,23H,2-8,11-22H2,1H3;2-13H2,1H3,(H,15,16)/b10-9-;
InChIKeyQWVPMOQWQNGVSG-KVVVOXFISA-N
XLogP12.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 512.35
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

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
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;tetradecanoic acid?
The IUPAC name of (Z)-docos-13-en-1-ol;tetradecanoic acid (CID 175083189) is (Z)-docos-13-en-1-ol;tetradecanoic acid.
What is the SMILES notation for (Z)-docos-13-en-1-ol;tetradecanoic acid?
The canonical SMILES for (Z)-docos-13-en-1-ol;tetradecanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-docos-13-en-1-ol;tetradecanoic acid?
The InChIKey is QWVPMOQWQNGVSG-KVVVOXFISA-N. The full InChI is InChI=1S/C22H44O.C14H28O2/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/h9-10,23H,2-8,11-22H2,1H3;2-13H2,1H3,(H,15,16)/b10-9-;.
What are the key properties of (Z)-docos-13-en-1-ol;tetradecanoic acid?
(Z)-docos-13-en-1-ol;tetradecanoic acid has a molecular weight of 552.97 g/mol, XLogP of 12.35, 31 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;tetradecanoic acid is sourced from PubChem (CID 175083189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).