6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one

C15H22O3 — CID 10083465

IUPAC6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one
SMILESC=C(C(O)C(=O)CC(C)C)C1CCC(C)=CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12,15,18H,4-7H2,1-3H3
InChIKeyUMUOILKKFDBBJM-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds5

About 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one

6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one (PubChem CID 10083465) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one
PubChem CID10083465
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one
SMILESC=C(C(O)C(=O)CC(C)C)C1CCC(C)=CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12,15,18H,4-7H2,1-3H3
InChIKeyUMUOILKKFDBBJM-UHFFFAOYSA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one?
The IUPAC name of 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one (CID 10083465) is 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one is C=C(C(O)C(=O)CC(C)C)C1CCC(C)=CC1=O.
What is the InChIKey of 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one?
The InChIKey is UMUOILKKFDBBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12,15,18H,4-7H2,1-3H3.
What are the key properties of 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one?
6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10083465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).