3-(2-methylphenyl)propane-1,1,1-triol

C10H14O3 — CID 141357716

IUPAC3-(2-methylphenyl)propane-1,1,1-triol
SMILESCc1ccccc1CCC(O)(O)O
InChIInChI=1S/C10H14O3/c1-8-4-2-3-5-9(8)6-7-10(11,12)13/h2-5,11-13H,6-7H2,1H3
InChIKeyFKTUJEYNDNICEP-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.56
Rot. Bonds3

About 3-(2-methylphenyl)propane-1,1,1-triol

3-(2-methylphenyl)propane-1,1,1-triol (PubChem CID 141357716) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(2-methylphenyl)propane-1,1,1-triol.

Molecular Properties

Compound Name3-(2-methylphenyl)propane-1,1,1-triol
PubChem CID141357716
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-(2-methylphenyl)propane-1,1,1-triol
SMILESCc1ccccc1CCC(O)(O)O
InChIInChI=1S/C10H14O3/c1-8-4-2-3-5-9(8)6-7-10(11,12)13/h2-5,11-13H,6-7H2,1H3
InChIKeyFKTUJEYNDNICEP-UHFFFAOYSA-N
XLogP0.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.56
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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)propane-1,1,1-triol?
The IUPAC name of 3-(2-methylphenyl)propane-1,1,1-triol (CID 141357716) is 3-(2-methylphenyl)propane-1,1,1-triol.
What is the SMILES notation for 3-(2-methylphenyl)propane-1,1,1-triol?
The canonical SMILES for 3-(2-methylphenyl)propane-1,1,1-triol is Cc1ccccc1CCC(O)(O)O.
What is the InChIKey of 3-(2-methylphenyl)propane-1,1,1-triol?
The InChIKey is FKTUJEYNDNICEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-8-4-2-3-5-9(8)6-7-10(11,12)13/h2-5,11-13H,6-7H2,1H3.
What are the key properties of 3-(2-methylphenyl)propane-1,1,1-triol?
3-(2-methylphenyl)propane-1,1,1-triol has a molecular weight of 182.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)propane-1,1,1-triol is sourced from PubChem (CID 141357716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).