(6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one

C15H22O2 — CID 91698350

IUPAC(6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one
SMILESCC(C)=CC(=O)C[C@H](C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h7-8,12,14H,5-6,9H2,1-4H3/t12-,14-/m0/s1
InChIKeyGJMJFKHIALXTFH-JSGCOSHPSA-N
MW234.34 g/mol
LogP3.47
Rot. Bonds4

About (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one

(6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one (PubChem CID 91698350) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one
PubChem CID91698350
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one
SMILESCC(C)=CC(=O)C[C@H](C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h7-8,12,14H,5-6,9H2,1-4H3/t12-,14-/m0/s1
InChIKeyGJMJFKHIALXTFH-JSGCOSHPSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+-)-Piperitone
CID 6987
Tetrahydro-pseudo-ionone
CID 102604
Piperitone, L-
CID 107561
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
Nerone
CID 35785
(+)-Piperitone
CID 61362
Dihydro-alpha-ionone
CID 35821
2-Methyl-5-(propan-2-yl)cyclohex-2-en-1-one
CID 521267
Solavetivone
CID 442399
Carvotanacetone
CID 6432475
2-(2-(4-Methylcyclohex-3-en-1-yl)propyl)cyclopentan-1-one
CID 175661
beta-Vetivone
CID 442406

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one (CID 91698350) is (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one is CC(C)=CC(=O)C[C@H](C)[C@@H]1CCC(C)=CC1=O.
What is the InChIKey of (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is GJMJFKHIALXTFH-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h7-8,12,14H,5-6,9H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one?
(6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-6-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 91698350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).