benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid

C15H15ClO5 — CID 174588900

IUPACbenzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid
SMILESO=C(Cl)c1ccccc1.O=C(O)C1C=CCCC1C(=O)O
InChIInChI=1S/C8H10O4.C7H5ClO/c9-7(10)5-3-1-2-4-6(5)8(11)12;8-7(9)6-4-2-1-3-5-6/h1,3,5-6H,2,4H2,(H,9,10)(H,11,12);1-5H
InChIKeyQAJKDVWQSFUDSH-UHFFFAOYSA-N
MW310.73 g/mol
LogP2.80
Rot. Bonds3

About benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid

benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 174588900) has the molecular formula C15H15ClO5 and a molecular weight of 310.73 g/mol. Its IUPAC name is benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebenzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID174588900
Molecular FormulaC15H15ClO5
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Namebenzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid
SMILESO=C(Cl)c1ccccc1.O=C(O)C1C=CCCC1C(=O)O
InChIInChI=1S/C8H10O4.C7H5ClO/c9-7(10)5-3-1-2-4-6(5)8(11)12;8-7(9)6-4-2-1-3-5-6/h1,3,5-6H,2,4H2,(H,9,10)(H,11,12);1-5H
InChIKeyQAJKDVWQSFUDSH-UHFFFAOYSA-N
XLogP2.80
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 158982455
CID 158982455
cyclohex-3-ene-1,2-dicarboxylic acid;methane
CID 174553928
cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid
CID 67203906
cyclohex-3-ene-1,2-dicarboxylic acid;formic acid
CID 157447073
(1S,6R)-6-phenylcyclohex-2-ene-1-carboxylic acid
CID 14068816
benzoyl chloride;selane
CID 174449470
benzoyl chloride;hydrazine
CID 19933227
2-methylcyclohex-3-ene-1-carbonyl chloride
CID 45081350
benzoic acid;benzoyl chloride
CID 87427055
benzoyl chloride;chromium;formaldehyde
CID 173282114
6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene
CID 159063691
benzoyl chloride;dimethyltin
CID 174591343

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid (CID 174588900) is benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid is O=C(Cl)c1ccccc1.O=C(O)C1C=CCCC1C(=O)O.
What is the InChIKey of benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is QAJKDVWQSFUDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C7H5ClO/c9-7(10)5-3-1-2-4-6(5)8(11)12;8-7(9)6-4-2-1-3-5-6/h1,3,5-6H,2,4H2,(H,9,10)(H,11,12);1-5H.
What are the key properties of benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid?
benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 310.73 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 174588900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).