1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

C18H22O — CID 131869428

IUPAC1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILES[2H]c1c([2H])c(C=C2C(=O)C3(C)CCC2C3(C)C)c([2H])c([2H])c1C
InChIInChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/i5D,6D,7D,8D
InChIKeyHEOCBCNFKCOKBX-KDWZCNHSSA-N
MW258.40 g/mol
LogP4.40
Rot. Bonds1

About 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 131869428) has the molecular formula C18H22O and a molecular weight of 258.40 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID131869428
Molecular FormulaC18H22O
Molecular Weight258.40 g/mol
Exact Mass258.19
IUPAC Name1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILES[2H]c1c([2H])c(C=C2C(=O)C3(C)CCC2C3(C)C)c([2H])c([2H])c1C
InChIInChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/i5D,6D,7D,8D
InChIKeyHEOCBCNFKCOKBX-KDWZCNHSSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 161198734
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
trimethyl-[4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 50935404
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
(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
(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 143433300
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
trimethyl-[2-methyl-4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 98048578
(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
(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 141072219
4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 15349051

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 131869428) is 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is [2H]c1c([2H])c(C=C2C(=O)C3(C)CCC2C3(C)C)c([2H])c([2H])c1C.
What is the InChIKey of 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is HEOCBCNFKCOKBX-KDWZCNHSSA-N. The full InChI is InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/i5D,6D,7D,8D.
What are the key properties of 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 258.40 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 131869428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).