(3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C29H38O2 — CID 145203334

IUPAC(3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCC1/C(=C\c2ccc(/C=C3/C(=O)C4(C)CCC3C4(C)C)cc2)C(=O)C(C)(C)C1(C)C
InChIInChI=1S/C29H38O2/c1-9-22-20(24(30)28(6,7)26(22,2)3)16-18-10-12-19(13-11-18)17-21-23-14-15-29(8,25(21)31)27(23,4)5/h10-13,16-17,22-23H,9,14-15H2,1-8H3/b20-16+,21-17+
InChIKeyWEDIFGOLOKDWRO-NWILIBCHSA-N
MW418.62 g/mol
LogP7.14
Rot. Bonds3

About (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 145203334) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID145203334
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Name(3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCC1/C(=C\c2ccc(/C=C3/C(=O)C4(C)CCC3C4(C)C)cc2)C(=O)C(C)(C)C1(C)C
InChIInChI=1S/C29H38O2/c1-9-22-20(24(30)28(6,7)26(22,2)3)16-18-10-12-19(13-11-18)17-21-23-14-15-29(8,25(21)31)27(23,4)5/h10-13,16-17,22-23H,9,14-15H2,1-8H3/b20-16+,21-17+
InChIKeyWEDIFGOLOKDWRO-NWILIBCHSA-N
XLogP7.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 145203334) is (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CCC1/C(=C\c2ccc(/C=C3/C(=O)C4(C)CCC3C4(C)C)cc2)C(=O)C(C)(C)C1(C)C.
What is the InChIKey of (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WEDIFGOLOKDWRO-NWILIBCHSA-N. The full InChI is InChI=1S/C29H38O2/c1-9-22-20(24(30)28(6,7)26(22,2)3)16-18-10-12-19(13-11-18)17-21-23-14-15-29(8,25(21)31)27(23,4)5/h10-13,16-17,22-23H,9,14-15H2,1-8H3/b20-16+,21-17+.
What are the key properties of (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 418.62 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 145203334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).