(9Z)-hexatriaconta-9,19-diene-18,18-diol

C36H70O2 — CID 173172892

IUPAC(9Z)-hexatriaconta-9,19-diene-18,18-diol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)(O)C=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37,38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,37-38H,3-17,19,21-32,34H2,1-2H3/b20-18-,35-33?
InChIKeyCFMDCXSCCSBFGI-HMPITHSISA-N
MW534.95 g/mol
LogP12.13
Rot. Bonds31

About (9Z)-hexatriaconta-9,19-diene-18,18-diol

(9Z)-hexatriaconta-9,19-diene-18,18-diol (PubChem CID 173172892) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is (9Z)-hexatriaconta-9,19-diene-18,18-diol.

Molecular Properties

Compound Name(9Z)-hexatriaconta-9,19-diene-18,18-diol
PubChem CID173172892
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name(9Z)-hexatriaconta-9,19-diene-18,18-diol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)(O)C=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37,38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,37-38H,3-17,19,21-32,34H2,1-2H3/b20-18-,35-33?
InChIKeyCFMDCXSCCSBFGI-HMPITHSISA-N
XLogP12.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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pentadec-9-ene-6,6-diol
CID 173093870
2-methylheptadec-12-en-2-ol
CID 90988824
(24Z)-hexatriaconta-9,24-diene
CID 173127472
nonacos-6-ene
CID 25200821
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593

Frequently Asked Questions

What is the IUPAC name of (9Z)-hexatriaconta-9,19-diene-18,18-diol?
The IUPAC name of (9Z)-hexatriaconta-9,19-diene-18,18-diol (CID 173172892) is (9Z)-hexatriaconta-9,19-diene-18,18-diol.
What is the SMILES notation for (9Z)-hexatriaconta-9,19-diene-18,18-diol?
The canonical SMILES for (9Z)-hexatriaconta-9,19-diene-18,18-diol is CCCCCCCC/C=C\CCCCCCCC(O)(O)C=CCCCCCCCCCCCCCCCC.
What is the InChIKey of (9Z)-hexatriaconta-9,19-diene-18,18-diol?
The InChIKey is CFMDCXSCCSBFGI-HMPITHSISA-N. The full InChI is InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37,38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,37-38H,3-17,19,21-32,34H2,1-2H3/b20-18-,35-33?.
What are the key properties of (9Z)-hexatriaconta-9,19-diene-18,18-diol?
(9Z)-hexatriaconta-9,19-diene-18,18-diol has a molecular weight of 534.95 g/mol, XLogP of 12.13, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-hexatriaconta-9,19-diene-18,18-diol is sourced from PubChem (CID 173172892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).