3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione

C9H10O3 — CID 58177513

IUPAC3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCC(C)C1=CC(=O)C(=O)C(O)=C1
InChIInChI=1S/C9H10O3/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5,10H,1-2H3
InChIKeyKOWOICGRJHCBKU-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.16
Rot. Bonds1

About 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione

3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione (PubChem CID 58177513) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione
PubChem CID58177513
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCC(C)C1=CC(=O)C(=O)C(O)=C1
InChIInChI=1S/C9H10O3/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5,10H,1-2H3
InChIKeyKOWOICGRJHCBKU-UHFFFAOYSA-N
XLogP1.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-6-isopropyl-4-methyl-2,4,6-cycloheptatrien-1-one
CID 363769
Methylphoracetophenone
CID 25201494
2-Hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one
CID 4127804
5-t-Butyl-3-hydroxy-o-benzoquinone
CID 18663663
3-Hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 89222870
Butyl-3-hydroxy-o-benzoquinone
CID 129708238
1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone
CID 167074189
2,5-Dimethyl-3-hydroxy-1,4-benzoquinone
CID 4231438
Hydroxytoluene quinone
CID 129635898
2-Hydroxy-3,6-bis(1-methyl-ethyl)-4-(1-methylethylidene)cyclohexa-2,5-dien-1-one
CID 134822156
3-Acetyl-2-hydroxy-5-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
CID 14363299
4-Tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione
CID 12027801

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione (CID 58177513) is 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione is CC(C)C1=CC(=O)C(=O)C(O)=C1.
What is the InChIKey of 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is KOWOICGRJHCBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5,10H,1-2H3.
What are the key properties of 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 166.18 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-propan-2-ylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 58177513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).