3,4-dimethylhept-1-yne-3,4-diol

C9H16O2 — CID 102249500

IUPAC3,4-dimethylhept-1-yne-3,4-diol
SMILESC#CC(C)(O)C(C)(O)CCC
InChIInChI=1S/C9H16O2/c1-5-7-9(4,11)8(3,10)6-2/h2,10-11H,5,7H2,1,3-4H3
InChIKeyVSIURXFXCCYERT-UHFFFAOYSA-N
MW156.22 g/mol
LogP0.92
Rot. Bonds3

About 3,4-dimethylhept-1-yne-3,4-diol

3,4-dimethylhept-1-yne-3,4-diol (PubChem CID 102249500) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3,4-dimethylhept-1-yne-3,4-diol.

Molecular Properties

Compound Name3,4-dimethylhept-1-yne-3,4-diol
PubChem CID102249500
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3,4-dimethylhept-1-yne-3,4-diol
SMILESC#CC(C)(O)C(C)(O)CCC
InChIInChI=1S/C9H16O2/c1-5-7-9(4,11)8(3,10)6-2/h2,10-11H,5,7H2,1,3-4H3
InChIKeyVSIURXFXCCYERT-UHFFFAOYSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dimethylhept-1-yne-3,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

3,4,4-trimethylhex-1-yn-3-ol
CID 18962694
(3R)-3,4,4-trimethylpent-1-yn-3-ol
CID 6994055
(4R)-4-methylhept-2-yn-4-ol
CID 7022339
1,1,1,2,2,3,3-heptafluoro-4-methylheptan-4-ol
CID 150244186
2-methylhex-5-yn-2-ol
CID 10996988
4-ethynylheptan-4-amine
CID 3046207
3,3-dimethylbut-1-yne;pent-1-yne
CID 159623707
3-(aminomethyl)-3,4-dimethylheptan-4-ol
CID 80560039
actinium;2-methylbut-3-yn-2-ol
CID 22980385
4,4-dimethylhept-1-yne
CID 54097689
2-hydroxy-2-methylpentanenitrile
CID 10898680
1,1-bis(sulfanyl)pentane-1,2,2-triol
CID 89422410

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhept-1-yne-3,4-diol?
The IUPAC name of 3,4-dimethylhept-1-yne-3,4-diol (CID 102249500) is 3,4-dimethylhept-1-yne-3,4-diol.
What is the SMILES notation for 3,4-dimethylhept-1-yne-3,4-diol?
The canonical SMILES for 3,4-dimethylhept-1-yne-3,4-diol is C#CC(C)(O)C(C)(O)CCC.
What is the InChIKey of 3,4-dimethylhept-1-yne-3,4-diol?
The InChIKey is VSIURXFXCCYERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7-9(4,11)8(3,10)6-2/h2,10-11H,5,7H2,1,3-4H3.
What are the key properties of 3,4-dimethylhept-1-yne-3,4-diol?
3,4-dimethylhept-1-yne-3,4-diol has a molecular weight of 156.22 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhept-1-yne-3,4-diol is sourced from PubChem (CID 102249500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).