4-methylpentane-1,3,3-triol

C6H14O3 — CID 89013357

IUPAC4-methylpentane-1,3,3-triol
SMILESCC(C)C(O)(O)CCO
InChIInChI=1S/C6H14O3/c1-5(2)6(8,9)3-4-7/h5,7-9H,3-4H2,1-2H3
InChIKeyFWRBIELGUVKAEP-UHFFFAOYSA-N
MW134.17 g/mol
LogP-0.29
Rot. Bonds3

About 4-methylpentane-1,3,3-triol

4-methylpentane-1,3,3-triol (PubChem CID 89013357) has the molecular formula C6H14O3 and a molecular weight of 134.17 g/mol. Its IUPAC name is 4-methylpentane-1,3,3-triol.

Molecular Properties

Compound Name4-methylpentane-1,3,3-triol
PubChem CID89013357
Molecular FormulaC6H14O3
Molecular Weight134.17 g/mol
Exact Mass134.09
IUPAC Name4-methylpentane-1,3,3-triol
SMILESCC(C)C(O)(O)CCO
InChIInChI=1S/C6H14O3/c1-5(2)6(8,9)3-4-7/h5,7-9H,3-4H2,1-2H3
InChIKeyFWRBIELGUVKAEP-UHFFFAOYSA-N
XLogP-0.29
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol
CID 162004448
2-(2-hydroxyethyl)-3-methyl-2-propan-2-ylbutanoic acid
CID 139601458
2-methylpentane-3,3-diol
CID 87103548
3-methylbutane-1,3-diol;octakis(propan-2-ol)
CID 173348529
2-methyl-2-propan-2-ylbutane-1,4-diol
CID 54159486
4-aminoheptane-1,3,3-triol
CID 140684101
(3S)-3-amino-5-methylhexane-1,3-diol
CID 130357952
3,3-dimethylpentane-1,4-diol
CID 12931500
ethane-1,2-diol;3-methylbutane-1,3-diol
CID 174420399
pentane-1,3,3-triol
CID 22001019
3-(2-hydroxyethyl)pentane-1,3,5-triol;phosphane
CID 146422002
3-methylpent-1-yne-1,3,5-triol
CID 142655442

Frequently Asked Questions

What is the IUPAC name of 4-methylpentane-1,3,3-triol?
The IUPAC name of 4-methylpentane-1,3,3-triol (CID 89013357) is 4-methylpentane-1,3,3-triol.
What is the SMILES notation for 4-methylpentane-1,3,3-triol?
The canonical SMILES for 4-methylpentane-1,3,3-triol is CC(C)C(O)(O)CCO.
What is the InChIKey of 4-methylpentane-1,3,3-triol?
The InChIKey is FWRBIELGUVKAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-5(2)6(8,9)3-4-7/h5,7-9H,3-4H2,1-2H3.
What are the key properties of 4-methylpentane-1,3,3-triol?
4-methylpentane-1,3,3-triol has a molecular weight of 134.17 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentane-1,3,3-triol is sourced from PubChem (CID 89013357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).