3,4-dimethylpentane-1,2,5-triol

C7H16O3 — CID 91805402

IUPAC3,4-dimethylpentane-1,2,5-triol
SMILESCC(CO)C(C)C(O)CO
InChIInChI=1S/C7H16O3/c1-5(3-8)6(2)7(10)4-9/h5-10H,3-4H2,1-2H3
InChIKeyUUTPWPNISWDKGI-UHFFFAOYSA-N
MW148.20 g/mol
LogP-0.40
Rot. Bonds4

About 3,4-dimethylpentane-1,2,5-triol

3,4-dimethylpentane-1,2,5-triol (PubChem CID 91805402) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is 3,4-dimethylpentane-1,2,5-triol.

Molecular Properties

Compound Name3,4-dimethylpentane-1,2,5-triol
PubChem CID91805402
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name3,4-dimethylpentane-1,2,5-triol
SMILESCC(CO)C(C)C(O)CO
InChIInChI=1S/C7H16O3/c1-5(3-8)6(2)7(10)4-9/h5-10H,3-4H2,1-2H3
InChIKeyUUTPWPNISWDKGI-UHFFFAOYSA-N
XLogP-0.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,4-dimethylpentane-1,2,5-triol 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

2,3-dimethylhexane-1,4-diol
CID 57128275
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
4-methylhexane-1,2,3,5,6-pentol
CID 157441175
1-amino-2,3,4-trimethylpentane-1,5-diol
CID 142052298
butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol
CID 159826635
(2R,3R)-butane-1,2,3-triol
CID 6398419
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
(2R,3S)-4-bromo-2-methylbutane-1,3-diol
CID 132937045
(2R,3R,4R,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol;(2R,3S,4S)-2,6,6-trimethylheptane-1,3,4-triol;(2S,3R,4S,5R)-3,7,7-trimethyloctane-1,2,4,5-tetrol
CID 159414680
(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol
CID 87640100
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpentane-1,2,5-triol?
The IUPAC name of 3,4-dimethylpentane-1,2,5-triol (CID 91805402) is 3,4-dimethylpentane-1,2,5-triol.
What is the SMILES notation for 3,4-dimethylpentane-1,2,5-triol?
The canonical SMILES for 3,4-dimethylpentane-1,2,5-triol is CC(CO)C(C)C(O)CO.
What is the InChIKey of 3,4-dimethylpentane-1,2,5-triol?
The InChIKey is UUTPWPNISWDKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3/c1-5(3-8)6(2)7(10)4-9/h5-10H,3-4H2,1-2H3.
What are the key properties of 3,4-dimethylpentane-1,2,5-triol?
3,4-dimethylpentane-1,2,5-triol has a molecular weight of 148.20 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpentane-1,2,5-triol is sourced from PubChem (CID 91805402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).