1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one

C13H18O3 — CID 91141128

IUPAC1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
SMILESCC(C)C(C)CC(=O)c1cc(O)ccc1O
InChIInChI=1S/C13H18O3/c1-8(2)9(3)6-13(16)11-7-10(14)4-5-12(11)15/h4-5,7-9,14-15H,6H2,1-3H3
InChIKeyLDUHWVWCHNSEQX-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.96
Rot. Bonds4

About 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one

1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one (PubChem CID 91141128) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
PubChem CID91141128
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
SMILESCC(C)C(C)CC(=O)c1cc(O)ccc1O
InChIInChI=1S/C13H18O3/c1-8(2)9(3)6-13(16)11-7-10(14)4-5-12(11)15/h4-5,7-9,14-15H,6H2,1-3H3
InChIKeyLDUHWVWCHNSEQX-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one?
The IUPAC name of 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one (CID 91141128) is 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one?
The canonical SMILES for 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one is CC(C)C(C)CC(=O)c1cc(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one?
The InChIKey is LDUHWVWCHNSEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)9(3)6-13(16)11-7-10(14)4-5-12(11)15/h4-5,7-9,14-15H,6H2,1-3H3.
What are the key properties of 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one?
1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one is sourced from PubChem (CID 91141128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).