3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C27H36O2 — CID 157212081

IUPAC3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccccc3)C1=O)C2(C)C.CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C17H20O.C10H16O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12;1-9(2)7-4-5-10(9,3)8(11)6-7/h4-8,11,14H,9-10H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyARZSXDUNZYFCSC-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.50
Rot. Bonds1

About 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 157212081) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID157212081
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccccc3)C1=O)C2(C)C.CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C17H20O.C10H16O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12;1-9(2)7-4-5-10(9,3)8(11)6-7/h4-8,11,14H,9-10H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyARZSXDUNZYFCSC-UHFFFAOYSA-N
XLogP6.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 137456608
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 141072219
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
trimethyl-[4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 50935404
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 143433300
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
CID 73457325
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 161198734

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 157212081) is 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=Cc3ccccc3)C1=O)C2(C)C.CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is ARZSXDUNZYFCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O.C10H16O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12;1-9(2)7-4-5-10(9,3)8(11)6-7/h4-8,11,14H,9-10H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 392.58 g/mol, XLogP of 6.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 157212081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).