3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one

C27H52OSi2 — CID 101003600

IUPAC3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
SMILESCCCCCCCCC1=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C1CCCCCCCC
InChIInChI=1S/C27H52OSi2/c1-9-11-13-15-17-19-21-23-24(22-20-18-16-14-12-10-2)27(30(6,7)8)25(28)26(23)29(3,4)5/h9-22H2,1-8H3
InChIKeyPWYCJBLYKVBNGP-UHFFFAOYSA-N
MW448.88 g/mol
LogP9.42
Rot. Bonds16

About 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one

3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one (PubChem CID 101003600) has the molecular formula C27H52OSi2 and a molecular weight of 448.88 g/mol. Its IUPAC name is 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
PubChem CID101003600
Molecular FormulaC27H52OSi2
Molecular Weight448.88 g/mol
Exact Mass448.36
IUPAC Name3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
SMILESCCCCCCCCC1=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C1CCCCCCCC
InChIInChI=1S/C27H52OSi2/c1-9-11-13-15-17-19-21-23-24(22-20-18-16-14-12-10-2)27(30(6,7)8)25(28)26(23)29(3,4)5/h9-22H2,1-8H3
InChIKeyPWYCJBLYKVBNGP-UHFFFAOYSA-N
XLogP9.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-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

2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
3-methyl-4-octylfuran-2,5-dione
CID 71750494
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one
CID 70336436
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
CID 15632229
(4-decylphenyl)-trimethylsilane
CID 69331769
(3,5-dioctylphenyl)-trimethylsilane
CID 156630407
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate
CID 170989040
3-heptyl-4-methylpyrrole-2,5-dione
CID 19809262
1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 141389615
3-octyl-4-prop-2-enylfuran-2,5-dione
CID 71418723

Frequently Asked Questions

What is the IUPAC name of 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one?
The IUPAC name of 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one (CID 101003600) is 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one?
The canonical SMILES for 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one is CCCCCCCCC1=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C1CCCCCCCC.
What is the InChIKey of 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one?
The InChIKey is PWYCJBLYKVBNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52OSi2/c1-9-11-13-15-17-19-21-23-24(22-20-18-16-14-12-10-2)27(30(6,7)8)25(28)26(23)29(3,4)5/h9-22H2,1-8H3.
What are the key properties of 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one?
3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one has a molecular weight of 448.88 g/mol, XLogP of 9.42, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 101003600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).