5-methyloctane-1,4-diol

C9H20O2 — CID 12508215

IUPAC5-methyloctane-1,4-diol
SMILESCCCC(C)C(O)CCCO
InChIInChI=1S/C9H20O2/c1-3-5-8(2)9(11)6-4-7-10/h8-11H,3-7H2,1-2H3
InChIKeyNMHXYZHSWHPPDQ-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.56
Rot. Bonds6

About 5-methyloctane-1,4-diol

5-methyloctane-1,4-diol (PubChem CID 12508215) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 5-methyloctane-1,4-diol.

Molecular Properties

Compound Name5-methyloctane-1,4-diol
PubChem CID12508215
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name5-methyloctane-1,4-diol
SMILESCCCC(C)C(O)CCCO
InChIInChI=1S/C9H20O2/c1-3-5-8(2)9(11)6-4-7-10/h8-11H,3-7H2,1-2H3
InChIKeyNMHXYZHSWHPPDQ-UHFFFAOYSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-methyloctane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyloctane-1,4-diol?
The IUPAC name of 5-methyloctane-1,4-diol (CID 12508215) is 5-methyloctane-1,4-diol.
What is the SMILES notation for 5-methyloctane-1,4-diol?
The canonical SMILES for 5-methyloctane-1,4-diol is CCCC(C)C(O)CCCO.
What is the InChIKey of 5-methyloctane-1,4-diol?
The InChIKey is NMHXYZHSWHPPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-3-5-8(2)9(11)6-4-7-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 5-methyloctane-1,4-diol?
5-methyloctane-1,4-diol has a molecular weight of 160.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyloctane-1,4-diol is sourced from PubChem (CID 12508215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).