(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine

C20H29NO — CID 70538112

IUPAC(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
SMILESCC12CCC(/C(=C/c3ccccc3)C1=O)C2(C)C.CN(C)C
InChIInChI=1S/C17H20O.C3H9N/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12;1-4(2)3/h4-8,11,14H,9-10H2,1-3H3;1-3H3/b13-11-;
InChIKeyUVWUGIIVPCMBJH-KEHAOADBSA-N
MW299.46 g/mol
LogP4.27
Rot. Bonds1

About (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine

(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine (PubChem CID 70538112) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine.

Molecular Properties

Compound Name(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
PubChem CID70538112
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
SMILESCC12CCC(/C(=C/c3ccccc3)C1=O)C2(C)C.CN(C)C
InChIInChI=1S/C17H20O.C3H9N/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12;1-4(2)3/h4-8,11,14H,9-10H2,1-3H3;1-3H3/b13-11-;
InChIKeyUVWUGIIVPCMBJH-KEHAOADBSA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine?
The IUPAC name of (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine (CID 70538112) is (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine.
What is the SMILES notation for (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine?
The canonical SMILES for (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine is CC12CCC(/C(=C/c3ccccc3)C1=O)C2(C)C.CN(C)C.
What is the InChIKey of (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine?
The InChIKey is UVWUGIIVPCMBJH-KEHAOADBSA-N. The full InChI is InChI=1S/C17H20O.C3H9N/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12;1-4(2)3/h4-8,11,14H,9-10H2,1-3H3;1-3H3/b13-11-;.
What are the key properties of (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine?
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine has a molecular weight of 299.46 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine is sourced from PubChem (CID 70538112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).