7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one

C18H22O — CID 22899559

IUPAC7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one
SMILESC/C(=C\C12CCC(CC1=O)C2(C)C)c1ccccc1
InChIInChI=1S/C18H22O/c1-13(14-7-5-4-6-8-14)12-18-10-9-15(11-16(18)19)17(18,2)3/h4-8,12,15H,9-11H2,1-3H3/b13-12+
InChIKeyAOYQXSJTBFMKDE-OUKQBFOZSA-N
MW254.37 g/mol
LogP4.49
Rot. Bonds2

About 7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 22899559) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one
PubChem CID22899559
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one
SMILESC/C(=C\C12CCC(CC1=O)C2(C)C)c1ccccc1
InChIInChI=1S/C18H22O/c1-13(14-7-5-4-6-8-14)12-18-10-9-15(11-16(18)19)17(18,2)3/h4-8,12,15H,9-11H2,1-3H3/b13-12+
InChIKeyAOYQXSJTBFMKDE-OUKQBFOZSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate
CID 88643387
(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
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
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
[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium
CID 54524288
terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
CID 158933619
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 11404028
phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 18834306

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one (CID 22899559) is 7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one is C/C(=C\C12CCC(CC1=O)C2(C)C)c1ccccc1.
What is the InChIKey of 7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is AOYQXSJTBFMKDE-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H22O/c1-13(14-7-5-4-6-8-14)12-18-10-9-15(11-16(18)19)17(18,2)3/h4-8,12,15H,9-11H2,1-3H3/b13-12+.
What are the key properties of 7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 254.37 g/mol, XLogP of 4.49, 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-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 22899559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).