(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one

C18H22O — CID 22524736

IUPAC(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C/Cc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C18H22O/c1-17(2)15-11-12-18(17,3)16(19)14(15)10-9-13-7-5-4-6-8-13/h4-8,10,15H,9,11-12H2,1-3H3/b14-10-
InChIKeyNJMJWBQRWCPDMB-UVTDQMKNSA-N
MW254.37 g/mol
LogP4.18
Rot. Bonds2

About (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one

(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one (PubChem CID 22524736) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
PubChem CID22524736
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C/Cc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C18H22O/c1-17(2)15-11-12-18(17,3)16(19)14(15)10-9-13-7-5-4-6-8-13/h4-8,10,15H,9,11-12H2,1-3H3/b14-10-
InChIKeyNJMJWBQRWCPDMB-UVTDQMKNSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium
CID 87399586
(1R,3Z,4S)-1,7,7-trimethyl-3-[(3Z)-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propylidene]bicyclo[2.2.1]heptan-2-one
CID 93474253
(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
CID 7159050
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103201
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855
2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide
CID 175791693
(1R,3Z,4S)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 51663067
(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158961
ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 124527942
phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 122405407

Frequently Asked Questions

What is the IUPAC name of (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one (CID 22524736) is (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one is CC12CCC(/C(=C/Cc3ccccc3)C1=O)C2(C)C.
What is the InChIKey of (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one?
The InChIKey is NJMJWBQRWCPDMB-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H22O/c1-17(2)15-11-12-18(17,3)16(19)14(15)10-9-13-7-5-4-6-8-13/h4-8,10,15H,9,11-12H2,1-3H3/b14-10-.
What are the key properties of (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one?
(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one has a molecular weight of 254.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 22524736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).