7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one

C17H20O — CID 135289881

IUPAC7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(/C=C\c1ccccc1)C(=O)C2
InChIInChI=1S/C17H20O/c1-16(2)14-9-11-17(16,15(18)12-14)10-8-13-6-4-3-5-7-13/h3-8,10,14H,9,11-12H2,1-2H3/b10-8-
InChIKeyPWLUXFXMSLGXAP-NTMALXAHSA-N
MW240.35 g/mol
LogP4.10
Rot. Bonds2

About 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 135289881) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
PubChem CID135289881
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(/C=C\c1ccccc1)C(=O)C2
InChIInChI=1S/C17H20O/c1-16(2)14-9-11-17(16,15(18)12-14)10-8-13-6-4-3-5-7-13/h3-8,10,14H,9,11-12H2,1-2H3/b10-8-
InChIKeyPWLUXFXMSLGXAP-NTMALXAHSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 54455973
4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 21465772
7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 22899559
(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11084219
(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 95565461
methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate
CID 88643387
1,7-dimethyl-7-(2-phenylethenyl)bicyclo[2.2.1]heptane
CID 161422444
[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium
CID 54524288
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081
7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one
CID 54240534
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 11404028

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one (CID 135289881) is 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(/C=C\c1ccccc1)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is PWLUXFXMSLGXAP-NTMALXAHSA-N. The full InChI is InChI=1S/C17H20O/c1-16(2)14-9-11-17(16,15(18)12-14)10-8-13-6-4-3-5-7-13/h3-8,10,14H,9,11-12H2,1-2H3/b10-8-.
What are the key properties of 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 240.35 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 135289881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).