(6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one

C14H20O2 — CID 162892250

IUPAC(6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C[C@@H](C)[C@H]1CCC(C)=CC1=O
InChIInChI=1S/C14H20O2/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15/h4,6,9,11,13H,5,7-8H2,1-3H3/b6-4+/t11-,13-/m1/s1
InChIKeyDBDPAGHPZRJFOC-CBHWHFHUSA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds4

About (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one

(6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one (PubChem CID 162892250) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one
PubChem CID162892250
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C[C@@H](C)[C@H]1CCC(C)=CC1=O
InChIInChI=1S/C14H20O2/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15/h4,6,9,11,13H,5,7-8H2,1-3H3/b6-4+/t11-,13-/m1/s1
InChIKeyDBDPAGHPZRJFOC-CBHWHFHUSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-(1-hydroxyethyl)-3-methylcyclohex-2-en-1-one
CID 130037393
(6R)-3-methyl-6-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-one
CID 162862824
(6S)-6-acetyl-3-methylcyclohex-2-en-1-one
CID 92840169
(E)-6-methylhept-3-en-2-one
CID 5462986
[(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate
CID 162983853
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971045
[(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate
CID 102522770
(5R)-3-methyl-5-propan-2-ylcyclopent-2-en-1-one
CID 130737248
6,8-dimethylnon-3-en-2-one
CID 54414003
(6S)-6-(3-hydroxyprop-1-en-2-yl)-3-methylcyclohex-2-en-1-one
CID 10931798
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one
CID 10380343

Frequently Asked Questions

What is the IUPAC name of (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one (CID 162892250) is (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one is CC(=O)/C=C/C[C@@H](C)[C@H]1CCC(C)=CC1=O.
What is the InChIKey of (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is DBDPAGHPZRJFOC-CBHWHFHUSA-N. The full InChI is InChI=1S/C14H20O2/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15/h4,6,9,11,13H,5,7-8H2,1-3H3/b6-4+/t11-,13-/m1/s1.
What are the key properties of (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one?
(6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 162892250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).