5,6-dimethylhept-2-ene-1,4-diol

C9H18O2 — CID 56988445

IUPAC5,6-dimethylhept-2-ene-1,4-diol
SMILESCC(C)C(C)C(O)C=CCO
InChIInChI=1S/C9H18O2/c1-7(2)8(3)9(11)5-4-6-10/h4-5,7-11H,6H2,1-3H3
InChIKeyJIBUNHUPNHOGAN-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.19
Rot. Bonds4

About 5,6-dimethylhept-2-ene-1,4-diol

5,6-dimethylhept-2-ene-1,4-diol (PubChem CID 56988445) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5,6-dimethylhept-2-ene-1,4-diol.

Molecular Properties

Compound Name5,6-dimethylhept-2-ene-1,4-diol
PubChem CID56988445
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5,6-dimethylhept-2-ene-1,4-diol
SMILESCC(C)C(C)C(O)C=CCO
InChIInChI=1S/C9H18O2/c1-7(2)8(3)9(11)5-4-6-10/h4-5,7-11H,6H2,1-3H3
InChIKeyJIBUNHUPNHOGAN-UHFFFAOYSA-N
XLogP1.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,6-dimethylhept-2-ene-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 5,6-dimethylhept-2-ene-1,4-diol?
The IUPAC name of 5,6-dimethylhept-2-ene-1,4-diol (CID 56988445) is 5,6-dimethylhept-2-ene-1,4-diol.
What is the SMILES notation for 5,6-dimethylhept-2-ene-1,4-diol?
The canonical SMILES for 5,6-dimethylhept-2-ene-1,4-diol is CC(C)C(C)C(O)C=CCO.
What is the InChIKey of 5,6-dimethylhept-2-ene-1,4-diol?
The InChIKey is JIBUNHUPNHOGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)8(3)9(11)5-4-6-10/h4-5,7-11H,6H2,1-3H3.
What are the key properties of 5,6-dimethylhept-2-ene-1,4-diol?
5,6-dimethylhept-2-ene-1,4-diol has a molecular weight of 158.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylhept-2-ene-1,4-diol is sourced from PubChem (CID 56988445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).