1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone

C9H10O4 — CID 118056126

IUPAC1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone
SMILESCc1c(O)cc(C(=O)CO)cc1O
InChIInChI=1S/C9H10O4/c1-5-7(11)2-6(3-8(5)12)9(13)4-10/h2-3,10-12H,4H2,1H3
InChIKeyNUWRTZYSYSRBDS-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.58
Rot. Bonds2

About 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone

1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone (PubChem CID 118056126) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone
PubChem CID118056126
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone
SMILESCc1c(O)cc(C(=O)CO)cc1O
InChIInChI=1S/C9H10O4/c1-5-7(11)2-6(3-8(5)12)9(13)4-10/h2-3,10-12H,4H2,1H3
InChIKeyNUWRTZYSYSRBDS-UHFFFAOYSA-N
XLogP0.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 440991
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CID 585182
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CID 10199204
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CID 4090226
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CID 56663527
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CID 68074
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CID 94365
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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone?
The IUPAC name of 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone (CID 118056126) is 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone.
What is the SMILES notation for 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone?
The canonical SMILES for 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone is Cc1c(O)cc(C(=O)CO)cc1O.
What is the InChIKey of 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone?
The InChIKey is NUWRTZYSYSRBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-7(11)2-6(3-8(5)12)9(13)4-10/h2-3,10-12H,4H2,1H3.
What are the key properties of 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone?
1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone has a molecular weight of 182.17 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxyethanone is sourced from PubChem (CID 118056126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).