1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one

C10H12O3 — CID 21632

IUPAC1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
InChIKeyVDQLKIBLTMPAHI-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.94
Rot. Bonds2

About 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one

1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one (PubChem CID 21632) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one
PubChem CID21632
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
InChIKeyVDQLKIBLTMPAHI-UHFFFAOYSA-N
XLogP1.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Protocatechuic Acid
CID 72
3,4-Dihydroxybenzaldehyde
CID 8768
Acetovanillone
CID 2214
Dopac
CID 547
4'-Hydroxyacetophenone
CID 7469
Dihydrocaffeic Acid
CID 348154
4,4'-Dihydroxybenzophenone
CID 69150
4'-Hydroxypropiophenone
CID 6271
4-Hydroxybenzophenone
CID 14347
Exifone
CID 40399
Methyl 3,4-Dihydroxybenzoate
CID 287064
4'-Hydroxychalcone
CID 5282362

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one (CID 21632) is 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one is CC(C)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one?
The InChIKey is VDQLKIBLTMPAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one?
1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one has a molecular weight of 180.20 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 21632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).