3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one

C14H24O2 — CID 52951783

IUPAC3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one
SMILESCC[C@H](C)CCC1CCC(OC)=C(C)C1=O
InChIInChI=1S/C14H24O2/c1-5-10(2)6-7-12-8-9-13(16-4)11(3)14(12)15/h10,12H,5-9H2,1-4H3/t10-,12?/m0/s1
InChIKeyYLKPEAMNCNOWKK-NUHJPDEHSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds5

About 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one

3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one (PubChem CID 52951783) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one
PubChem CID52951783
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one
SMILESCC[C@H](C)CCC1CCC(OC)=C(C)C1=O
InChIInChI=1S/C14H24O2/c1-5-10(2)6-7-12-8-9-13(16-4)11(3)14(12)15/h10,12H,5-9H2,1-4H3/t10-,12?/m0/s1
InChIKeyYLKPEAMNCNOWKK-NUHJPDEHSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Hydroxy-3-isopropyl-6-methylcyclohex-2-enone
CID 108261
Tasmanone
CID 12443231
3-ethyl-7,7-dimethyl-2-propyl-7,8-dihydro-4H-chromene-4,5(6H)-dione
CID 759610
9-butyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2137779
2,3-Dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 102527036
Nocapyrone D
CID 46919584
(1s)-2-Oxo-3-p-menthenol
CID 12095093
2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one
CID 162953494
(2S)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 163024259
(2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 163024260
2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765
2-Acetyl-5,5-dimethyl-3-methoxy-2-cyclohexene-1-one
CID 12768999

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one?
The IUPAC name of 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one (CID 52951783) is 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one is CC[C@H](C)CCC1CCC(OC)=C(C)C1=O.
What is the InChIKey of 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one?
The InChIKey is YLKPEAMNCNOWKK-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-10(2)6-7-12-8-9-13(16-4)11(3)14(12)15/h10,12H,5-9H2,1-4H3/t10-,12?/m0/s1.
What are the key properties of 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one?
3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-6-[(3S)-3-methylpentyl]cyclohex-2-en-1-one is sourced from PubChem (CID 52951783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).