4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one

C10H16O3 — CID 101412329

IUPAC4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1=CC(O)C(C)(O)CC1=O
InChIInChI=1S/C10H16O3/c1-6(2)7-4-9(12)10(3,13)5-8(7)11/h4,6,9,12-13H,5H2,1-3H3
InChIKeyCCPNLZBISLASNP-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.65
Rot. Bonds1

About 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one

4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one (PubChem CID 101412329) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
PubChem CID101412329
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1=CC(O)C(C)(O)CC1=O
InChIInChI=1S/C10H16O3/c1-6(2)7-4-9(12)10(3,13)5-8(7)11/h4,6,9,12-13H,5H2,1-3H3
InChIKeyCCPNLZBISLASNP-UHFFFAOYSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one (CID 101412329) is 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one is CC(C)C1=CC(O)C(C)(O)CC1=O.
What is the InChIKey of 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is CCPNLZBISLASNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6(2)7-4-9(12)10(3,13)5-8(7)11/h4,6,9,12-13H,5H2,1-3H3.
What are the key properties of 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one?
4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 101412329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).