(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one

C11H16O — CID 102385862

IUPAC(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)C[C@H]2C1
InChIInChI=1S/C11H16O/c1-7(2)8-4-9-6-11(9,3)10(12)5-8/h8-9H,1,4-6H2,2-3H3/t8-,9+,11-/m0/s1
InChIKeyDMFQYNMCGKIPKC-NGZCFLSTSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds1

About (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one

(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one (PubChem CID 102385862) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
PubChem CID102385862
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)C[C@H]2C1
InChIInChI=1S/C11H16O/c1-7(2)8-4-9-6-11(9,3)10(12)5-8/h8-9H,1,4-6H2,2-3H3/t8-,9+,11-/m0/s1
InChIKeyDMFQYNMCGKIPKC-NGZCFLSTSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
CID 59968754
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 130151825
(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 125113752
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134963442
8,8-dimethyl-4,6-bis(prop-1-en-2-yl)bicyclo[5.1.0]octan-2-one
CID 91749847
(5aR,7R,9aS)-9a-methyl-7-prop-1-en-2-yl-4,5,5a,6,7,8-hexahydrobenzo[g][1]benzofuran-9-one
CID 11230293
trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 102122538
(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 102400968

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one (CID 102385862) is (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one is C=C(C)[C@@H]1CC(=O)[C@@]2(C)C[C@H]2C1.
What is the InChIKey of (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one?
The InChIKey is DMFQYNMCGKIPKC-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H16O/c1-7(2)8-4-9-6-11(9,3)10(12)5-8/h8-9H,1,4-6H2,2-3H3/t8-,9+,11-/m0/s1.
What are the key properties of (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one?
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 102385862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).