(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one

C22H38OSi — CID 10617605

IUPAC(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one
SMILESCC1=C(/C=C/C(=C=O)[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)CCC1
InChIInChI=1S/C22H38OSi/c1-16(2)24(17(3)4,18(5)6)20(15-23)12-13-21-19(7)11-10-14-22(21,8)9/h12-13,16-18H,10-11,14H2,1-9H3/b13-12+
InChIKeyGQVDOZLWUNZSJO-OUKQBFOZSA-N
MW346.63 g/mol
LogP7.05
Rot. Bonds6

About (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one

(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one (PubChem CID 10617605) has the molecular formula C22H38OSi and a molecular weight of 346.63 g/mol. Its IUPAC name is (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one.

Molecular Properties

Compound Name(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one
PubChem CID10617605
Molecular FormulaC22H38OSi
Molecular Weight346.63 g/mol
Exact Mass346.27
IUPAC Name(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one
SMILESCC1=C(/C=C/C(=C=O)[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)CCC1
InChIInChI=1S/C22H38OSi/c1-16(2)24(17(3)4,18(5)6)20(15-23)12-13-21-19(7)11-10-14-22(21,8)9/h12-13,16-18H,10-11,14H2,1-9H3/b13-12+
InChIKeyGQVDOZLWUNZSJO-OUKQBFOZSA-N
XLogP7.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.63
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-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

(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one
CID 10497808
tert-butyl-[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-dimethylsilane
CID 10905468
trimethyl-[(1E,3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]silane
CID 11470674
trimethyl-[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]silane
CID 15143647
(2,4-Dimethyl-4-pentylcyclohexa-1,5-dien-1-yl)oxy-tri(propan-2-yl)silane
CID 101352758
trimethyl-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxysilane
CID 134858958
tert-butyl-dimethyl-[(2E,4Z,6E)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoxy]silane
CID 21729900
(3E,5E,7E,9E,11E,13E,15E)-5,10,14-trimethyl-16-(2,6,6-trimethylcyclohexen-1-yl)hexadeca-1,3,5,7,9,11,13,15-octaen-1-one
CID 20056585
(E)-(1-(2,2,3,4,5,5-hexamethyl-6-methylenecyclohex-3-enylidene)allyloxy)trimethylsilane
CID 86719927
[(3R,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoxy]-tri(propan-2-yl)silane
CID 140966234
1-(2,2,3,4,5,5-Hexamethyl-6-methylidenecyclohex-3-en-1-ylidene)prop-2-enoxy-trimethylsilane
CID 173540981
(2E,4E,6E,8E)-3,7-dimethyl-1-silyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 173619666

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one?
The IUPAC name of (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one (CID 10617605) is (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one.
What is the SMILES notation for (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one?
The canonical SMILES for (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one is CC1=C(/C=C/C(=C=O)[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)CCC1.
What is the InChIKey of (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one?
The InChIKey is GQVDOZLWUNZSJO-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H38OSi/c1-16(2)24(17(3)4,18(5)6)20(15-23)12-13-21-19(7)11-10-14-22(21,8)9/h12-13,16-18H,10-11,14H2,1-9H3/b13-12+.
What are the key properties of (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one?
(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one has a molecular weight of 346.63 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one is sourced from PubChem (CID 10617605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).