6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one

C15H24O3 — CID 14287395

IUPAC6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)C1C=CC(C)(O)C(O)C1
InChIInChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3
InChIKeyQJOWFYQIUZMPRY-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.24
Rot. Bonds4

About 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one

6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one (PubChem CID 14287395) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one
PubChem CID14287395
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)C1C=CC(C)(O)C(O)C1
InChIInChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3
InChIKeyQJOWFYQIUZMPRY-UHFFFAOYSA-N
XLogP2.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one?
The IUPAC name of 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one (CID 14287395) is 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one.
What is the SMILES notation for 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one?
The canonical SMILES for 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one is CC(C)=CC(=O)CC(C)C1C=CC(C)(O)C(O)C1.
What is the InChIKey of 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one?
The InChIKey is QJOWFYQIUZMPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3.
What are the key properties of 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one?
6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one has a molecular weight of 252.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one is sourced from PubChem (CID 14287395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).