4-methylideneoctane-1,3-diol

C9H18O2 — CID 12022132

IUPAC4-methylideneoctane-1,3-diol
SMILESC=C(CCCC)C(O)CCO
InChIInChI=1S/C9H18O2/c1-3-4-5-8(2)9(11)6-7-10/h9-11H,2-7H2,1H3
InChIKeyYGASLAODSOVPDM-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.48
Rot. Bonds6

About 4-methylideneoctane-1,3-diol

4-methylideneoctane-1,3-diol (PubChem CID 12022132) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-methylideneoctane-1,3-diol.

Molecular Properties

Compound Name4-methylideneoctane-1,3-diol
PubChem CID12022132
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-methylideneoctane-1,3-diol
SMILESC=C(CCCC)C(O)CCO
InChIInChI=1S/C9H18O2/c1-3-4-5-8(2)9(11)6-7-10/h9-11H,2-7H2,1H3
InChIKeyYGASLAODSOVPDM-UHFFFAOYSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methylideneoctane-1,3-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 4-methylideneoctane-1,3-diol?
The IUPAC name of 4-methylideneoctane-1,3-diol (CID 12022132) is 4-methylideneoctane-1,3-diol.
What is the SMILES notation for 4-methylideneoctane-1,3-diol?
The canonical SMILES for 4-methylideneoctane-1,3-diol is C=C(CCCC)C(O)CCO.
What is the InChIKey of 4-methylideneoctane-1,3-diol?
The InChIKey is YGASLAODSOVPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-5-8(2)9(11)6-7-10/h9-11H,2-7H2,1H3.
What are the key properties of 4-methylideneoctane-1,3-diol?
4-methylideneoctane-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylideneoctane-1,3-diol is sourced from PubChem (CID 12022132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).