4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C10H14O3 — CID 126640466

IUPAC4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1C(O)C=C(C)C(=O)C1O
InChIInChI=1S/C10H14O3/c1-5(2)8-7(11)4-6(3)9(12)10(8)13/h4,7-8,10-11,13H,1H2,2-3H3
InChIKeyXLWPCJCBUHYJSV-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.43
Rot. Bonds1

About 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 126640466) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID126640466
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1C(O)C=C(C)C(=O)C1O
InChIInChI=1S/C10H14O3/c1-5(2)8-7(11)4-6(3)9(12)10(8)13/h4,7-8,10-11,13H,1H2,2-3H3
InChIKeyXLWPCJCBUHYJSV-UHFFFAOYSA-N
XLogP0.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 126640466) is 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1C(O)C=C(C)C(=O)C1O.
What is the InChIKey of 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is XLWPCJCBUHYJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5(2)8-7(11)4-6(3)9(12)10(8)13/h4,7-8,10-11,13H,1H2,2-3H3.
What are the key properties of 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 126640466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).