2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one

C33H44OSi2 — CID 101063552

IUPAC2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one
SMILESC=CC[Si](C)(C1=C(CCCC)C([Si](C)(CC=C)c2ccccc2)=C(CCCC)C1=O)c1ccccc1
InChIInChI=1S/C33H44OSi2/c1-7-11-23-29-31(34)33(36(6,26-10-4)28-21-17-14-18-22-28)30(24-12-8-2)32(29)35(5,25-9-3)27-19-15-13-16-20-27/h9-10,13-22H,3-4,7-8,11-12,23-26H2,1-2,5-6H3
InChIKeyZIBLEXOVRRHUFV-UHFFFAOYSA-N
MW512.89 g/mol
LogP7.96
Rot. Bonds14

About 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one

2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one (PubChem CID 101063552) has the molecular formula C33H44OSi2 and a molecular weight of 512.89 g/mol. Its IUPAC name is 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one
PubChem CID101063552
Molecular FormulaC33H44OSi2
Molecular Weight512.89 g/mol
Exact Mass512.29
IUPAC Name2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one
SMILESC=CC[Si](C)(C1=C(CCCC)C([Si](C)(CC=C)c2ccccc2)=C(CCCC)C1=O)c1ccccc1
InChIInChI=1S/C33H44OSi2/c1-7-11-23-29-31(34)33(36(6,26-10-4)28-21-17-14-18-22-28)30(24-12-8-2)32(29)35(5,25-9-3)27-19-15-13-16-20-27/h9-10,13-22H,3-4,7-8,11-12,23-26H2,1-2,5-6H3
InChIKeyZIBLEXOVRRHUFV-UHFFFAOYSA-N
XLogP7.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.89
LogP ≤ 57.96
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'}

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Related Compounds

(4-butylphenyl)methyl-dimethyl-phenylsilane
CID 10636667
dipentoxy-phenyl-prop-2-enylsilane
CID 155641379
methyl-naphthalen-1-yl-phenyl-prop-2-enylsilane
CID 12598487
pentane;prop-2-enylbenzene
CID 90884247
1-butyl-2-prop-2-enylbenzene
CID 18786435
decyl-methyl-diphenylsilane
CID 15259590
oct-1-en-3-yl(triphenyl)silane
CID 154720363
2,3-dibutylinden-1-one
CID 10657817
1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one
CID 101063556
benzyl-dihexyl-prop-2-enylsilane
CID 175535651
3-octyl-4-prop-2-enylfuran-2,5-dione
CID 71418723
pent-1-en-3-yl-diphenyl-prop-2-enylsilane
CID 100932460

Frequently Asked Questions

What is the IUPAC name of 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one?
The IUPAC name of 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one (CID 101063552) is 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one?
The canonical SMILES for 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one is C=CC[Si](C)(C1=C(CCCC)C([Si](C)(CC=C)c2ccccc2)=C(CCCC)C1=O)c1ccccc1.
What is the InChIKey of 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one?
The InChIKey is ZIBLEXOVRRHUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44OSi2/c1-7-11-23-29-31(34)33(36(6,26-10-4)28-21-17-14-18-22-28)30(24-12-8-2)32(29)35(5,25-9-3)27-19-15-13-16-20-27/h9-10,13-22H,3-4,7-8,11-12,23-26H2,1-2,5-6H3.
What are the key properties of 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one?
2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one has a molecular weight of 512.89 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutyl-3,5-bis(methyl-phenyl-prop-2-enylsilyl)cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 101063552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).