3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C10H12O3 — CID 543659

IUPAC3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C(C)C)=C(O)C1=O
InChIInChI=1S/C10H12O3/c1-5(2)8-7(11)4-6(3)9(12)10(8)13/h4-5,13H,1-3H3
InChIKeyXCTGBWRNPBNMNX-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.55
Rot. Bonds1

About 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 543659) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID543659
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C(C)C)=C(O)C1=O
InChIInChI=1S/C10H12O3/c1-5(2)8-7(11)4-6(3)9(12)10(8)13/h4-5,13H,1-3H3
InChIKeyXCTGBWRNPBNMNX-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 543659) is 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C(C)C)=C(O)C1=O.
What is the InChIKey of 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XCTGBWRNPBNMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5(2)8-7(11)4-6(3)9(12)10(8)13/h4-5,13H,1-3H3.
What are the key properties of 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 543659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).