2,5-dimethylhept-1-en-4-ol

C9H18O — CID 542177

IUPAC2,5-dimethylhept-1-en-4-ol
SMILESC=C(C)CC(O)C(C)CC
InChIInChI=1S/C9H18O/c1-5-8(4)9(10)6-7(2)3/h8-10H,2,5-6H2,1,3-4H3
InChIKeyHMCCHLPSTZQUPB-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.36
Rot. Bonds4

About 2,5-dimethylhept-1-en-4-ol

2,5-dimethylhept-1-en-4-ol (PubChem CID 542177) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2,5-dimethylhept-1-en-4-ol.

Molecular Properties

Compound Name2,5-dimethylhept-1-en-4-ol
PubChem CID542177
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2,5-dimethylhept-1-en-4-ol
SMILESC=C(C)CC(O)C(C)CC
InChIInChI=1S/C9H18O/c1-5-8(4)9(10)6-7(2)3/h8-10H,2,5-6H2,1,3-4H3
InChIKeyHMCCHLPSTZQUPB-UHFFFAOYSA-N
XLogP2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5-dimethylhept-1-en-4-ol 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 2,5-dimethylhept-1-en-4-ol?
The IUPAC name of 2,5-dimethylhept-1-en-4-ol (CID 542177) is 2,5-dimethylhept-1-en-4-ol.
What is the SMILES notation for 2,5-dimethylhept-1-en-4-ol?
The canonical SMILES for 2,5-dimethylhept-1-en-4-ol is C=C(C)CC(O)C(C)CC.
What is the InChIKey of 2,5-dimethylhept-1-en-4-ol?
The InChIKey is HMCCHLPSTZQUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-5-8(4)9(10)6-7(2)3/h8-10H,2,5-6H2,1,3-4H3.
What are the key properties of 2,5-dimethylhept-1-en-4-ol?
2,5-dimethylhept-1-en-4-ol has a molecular weight of 142.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhept-1-en-4-ol is sourced from PubChem (CID 542177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).