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

C22H38OSi — CID 10497808

IUPAC(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=C=O)[Si](C(C)C)(C(C)C)C(C)C
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/h11-13,16-18,21H,10,14H2,1-9H3/b13-12+
InChIKeyPVHXAYSAXUCVOX-OUKQBFOZSA-N
MW346.63 g/mol
LogP6.90
Rot. Bonds6

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

(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one (PubChem CID 10497808) has the molecular formula C22H38OSi and a molecular weight of 346.63 g/mol. Its IUPAC name is (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one.

Molecular Properties

Compound Name(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one
PubChem CID10497808
Molecular FormulaC22H38OSi
Molecular Weight346.63 g/mol
Exact Mass346.27
IUPAC Name(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=C=O)[Si](C(C)C)(C(C)C)C(C)C
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/h11-13,16-18,21H,10,14H2,1-9H3/b13-12+
InChIKeyPVHXAYSAXUCVOX-OUKQBFOZSA-N
XLogP6.90
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 ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one
CID 10617605
(3E)-4-cyclohexyl-3-methyl-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one
CID 101766692
Silane, (1,1-dimethylethyl)dimethyl[2-methyl-1-oxo-3-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-propenyl]-, (E)-
CID 5366564
t-Butyl-dimethyl-[4-(2,6,6-trimethyl-cyclohex-2-enyl)-buta-1,3-dienyloxy]-silane
CID 5366890
(3E,5E,7E,9E,11E,13E,15E)-5,10,14-trimethyl-16-(2,6,6-trimethylcyclohex-2-en-1-yl)hexadeca-1,3,5,7,9,11,13,15-octaen-1-one
CID 20056584
2-[1,2,3,4,5,6-Hexakis(prop-2-enyl)cyclohexa-2,4-dien-1-yl]ethyl-trimethylsilane
CID 175418999
tert-butyl-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoxy]-dimethylsilane
CID 10644708
(E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one
CID 10660273
(3Z)-3-cyclohexyl-5,5-dimethyl-2-trimethylsilylhexa-1,3-dien-1-one
CID 66552331
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoxy]-trimethylsilane
CID 101141968

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one?
The IUPAC name of (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one (CID 10497808) is (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one.
What is the SMILES notation for (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one?
The canonical SMILES for (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one is CC1=CCCC(C)(C)C1/C=C/C(=C=O)[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one?
The InChIKey is PVHXAYSAXUCVOX-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/h11-13,16-18,21H,10,14H2,1-9H3/b13-12+.
What are the key properties of (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one?
(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one has a molecular weight of 346.63 g/mol, XLogP of 6.90, 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-trimethylcyclohex-2-en-1-yl)-2-tri(propan-2-yl)silylbuta-1,3-dien-1-one is sourced from PubChem (CID 10497808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).