4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid

C8H9Cl3O4Si — CID 70460197

IUPAC4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC=C([Si](Cl)(Cl)Cl)CC1C(=O)O
InChIInChI=1S/C8H9Cl3O4Si/c9-16(10,11)4-1-2-5(7(12)13)6(3-4)8(14)15/h1,5-6H,2-3H2,(H,12,13)(H,14,15)
InChIKeyDNAULGQDDPTVHT-UHFFFAOYSA-N
MW303.60 g/mol
LogP2.30
Rot. Bonds3

About 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid

4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 70460197) has the molecular formula C8H9Cl3O4Si and a molecular weight of 303.60 g/mol. Its IUPAC name is 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID70460197
Molecular FormulaC8H9Cl3O4Si
Molecular Weight303.60 g/mol
Exact Mass301.93
IUPAC Name4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC=C([Si](Cl)(Cl)Cl)CC1C(=O)O
InChIInChI=1S/C8H9Cl3O4Si/c9-16(10,11)4-1-2-5(7(12)13)6(3-4)8(14)15/h1,5-6H,2-3H2,(H,12,13)(H,14,15)
InChIKeyDNAULGQDDPTVHT-UHFFFAOYSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.60
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
CID 792887
(1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid
CID 102094924
(1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide
CID 10806153
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(1R,6S)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802341
(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802344
(1R,6R)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 971482
(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 971481
(1R,6R)-3-methyl-6-trimethylsilylcyclohex-3-ene-1-carboxylic acid
CID 134980436
(1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114049218
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368

Frequently Asked Questions

What is the IUPAC name of 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid (CID 70460197) is 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid is O=C(O)C1CC=C([Si](Cl)(Cl)Cl)CC1C(=O)O.
What is the InChIKey of 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is DNAULGQDDPTVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3O4Si/c9-16(10,11)4-1-2-5(7(12)13)6(3-4)8(14)15/h1,5-6H,2-3H2,(H,12,13)(H,14,15).
What are the key properties of 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid?
4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 303.60 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 70460197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).