9-methyl-9-octylicosane-10,10-diol

C29H60O2 — CID 141445276

IUPAC9-methyl-9-octylicosane-10,10-diol
SMILESCCCCCCCCCCC(O)(O)C(C)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C29H60O2/c1-5-8-11-14-17-18-21-24-27-29(30,31)28(4,25-22-19-15-12-9-6-2)26-23-20-16-13-10-7-3/h30-31H,5-27H2,1-4H3
InChIKeyPCQPOFGPYOBCPZ-UHFFFAOYSA-N
MW440.80 g/mol
LogP9.71
Rot. Bonds24

About 9-methyl-9-octylicosane-10,10-diol

9-methyl-9-octylicosane-10,10-diol (PubChem CID 141445276) has the molecular formula C29H60O2 and a molecular weight of 440.80 g/mol. Its IUPAC name is 9-methyl-9-octylicosane-10,10-diol.

Molecular Properties

Compound Name9-methyl-9-octylicosane-10,10-diol
PubChem CID141445276
Molecular FormulaC29H60O2
Molecular Weight440.80 g/mol
Exact Mass440.46
IUPAC Name9-methyl-9-octylicosane-10,10-diol
SMILESCCCCCCCCCCC(O)(O)C(C)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C29H60O2/c1-5-8-11-14-17-18-21-24-27-29(30,31)28(4,25-22-19-15-12-9-6-2)26-23-20-16-13-10-7-3/h30-31H,5-27H2,1-4H3
InChIKeyPCQPOFGPYOBCPZ-UHFFFAOYSA-N
XLogP9.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 59.71
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-9-octylicosane-10,10-diol?
The IUPAC name of 9-methyl-9-octylicosane-10,10-diol (CID 141445276) is 9-methyl-9-octylicosane-10,10-diol.
What is the SMILES notation for 9-methyl-9-octylicosane-10,10-diol?
The canonical SMILES for 9-methyl-9-octylicosane-10,10-diol is CCCCCCCCCCC(O)(O)C(C)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 9-methyl-9-octylicosane-10,10-diol?
The InChIKey is PCQPOFGPYOBCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O2/c1-5-8-11-14-17-18-21-24-27-29(30,31)28(4,25-22-19-15-12-9-6-2)26-23-20-16-13-10-7-3/h30-31H,5-27H2,1-4H3.
What are the key properties of 9-methyl-9-octylicosane-10,10-diol?
9-methyl-9-octylicosane-10,10-diol has a molecular weight of 440.80 g/mol, XLogP of 9.71, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-9-octylicosane-10,10-diol is sourced from PubChem (CID 141445276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).