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

C15H24O2 — CID 558123

IUPAC6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(O)C1CC=C(C)CC1
InChIInChI=1S/C15H24O2/c1-11(2)9-14(16)10-15(4,17)13-7-5-12(3)6-8-13/h5,9,13,17H,6-8,10H2,1-4H3
InChIKeyWDXJULFVOJUQJU-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.41
Rot. Bonds4

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

6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one (PubChem CID 558123) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one.

Molecular Properties

Compound Name6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
PubChem CID558123
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(O)C1CC=C(C)CC1
InChIInChI=1S/C15H24O2/c1-11(2)9-14(16)10-15(4,17)13-7-5-12(3)6-8-13/h5,9,13,17H,6-8,10H2,1-4H3
InChIKeyWDXJULFVOJUQJU-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one?
The IUPAC name of 6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one (CID 558123) is 6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one.
What is the SMILES notation for 6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one?
The canonical SMILES for 6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one is CC(C)=CC(=O)CC(C)(O)C1CC=C(C)CC1.
What is the InChIKey of 6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one?
The InChIKey is WDXJULFVOJUQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(2)9-14(16)10-15(4,17)13-7-5-12(3)6-8-13/h5,9,13,17H,6-8,10H2,1-4H3.
What are the key properties of 6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one?
6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one has a molecular weight of 236.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one is sourced from PubChem (CID 558123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).