3-methyloctan-3-ol

C9H20O — CID 21432

IUPAC3-methyloctan-3-ol
SMILESCCCCCC(C)(O)CC
InChIInChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3
InChIKeyJEWXYDDSLPIBBO-UHFFFAOYSA-N
MW144.26 g/mol
LogP2.73
Rot. Bonds5

About 3-methyloctan-3-ol

3-methyloctan-3-ol (PubChem CID 21432) has the molecular formula C9H20O and a molecular weight of 144.26 g/mol. Its IUPAC name is 3-methyloctan-3-ol.

Molecular Properties

Compound Name3-methyloctan-3-ol
PubChem CID21432
Molecular FormulaC9H20O
Molecular Weight144.26 g/mol
Exact Mass144.15
IUPAC Name3-methyloctan-3-ol
SMILESCCCCCC(C)(O)CC
InChIInChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3
InChIKeyJEWXYDDSLPIBBO-UHFFFAOYSA-N
XLogP2.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyloctan-3-ol?
The IUPAC name of 3-methyloctan-3-ol (CID 21432) is 3-methyloctan-3-ol.
What is the SMILES notation for 3-methyloctan-3-ol?
The canonical SMILES for 3-methyloctan-3-ol is CCCCCC(C)(O)CC.
What is the InChIKey of 3-methyloctan-3-ol?
The InChIKey is JEWXYDDSLPIBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3.
What are the key properties of 3-methyloctan-3-ol?
3-methyloctan-3-ol has a molecular weight of 144.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctan-3-ol is sourced from PubChem (CID 21432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).