(5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one

C13H20O2 — CID 11052860

IUPAC(5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)C(CC(C)=O)C1
InChIInChI=1S/C13H20O2/c1-8(2)11-6-12(5-9(3)14)10(4)13(15)7-11/h10-12H,1,5-7H2,2-4H3/t10?,11-,12?/m0/s1
InChIKeyUUXJGQIYSUSFMW-CXQJBGSLSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds3

About (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one

(5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 11052860) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID11052860
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)C(CC(C)=O)C1
InChIInChI=1S/C13H20O2/c1-8(2)11-6-12(5-9(3)14)10(4)13(15)7-11/h10-12H,1,5-7H2,2-4H3/t10?,11-,12?/m0/s1
InChIKeyUUXJGQIYSUSFMW-CXQJBGSLSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 156811844
(2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one
CID 16655281
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134963442
3-(furan-2-yl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 13032245
4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione
CID 54089186
8,8-dimethyl-4,6-bis(prop-1-en-2-yl)bicyclo[5.1.0]octan-2-one
CID 91749847
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 57409769
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437

Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one (CID 11052860) is (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@H]1CC(=O)C(C)C(CC(C)=O)C1.
What is the InChIKey of (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is UUXJGQIYSUSFMW-CXQJBGSLSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(2)11-6-12(5-9(3)14)10(4)13(15)7-11/h10-12H,1,5-7H2,2-4H3/t10?,11-,12?/m0/s1.
What are the key properties of (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one?
(5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 11052860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).