4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid

C15H6Cl16O5 — CID 139971118

IUPAC4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid
SMILESO=C(C1(Cl)CC(Cl)(Cl)C(Cl)(C(=O)O)C(Cl)(Cl)C1(Cl)Cl)C1(Cl)CC(Cl)(Cl)C(Cl)(C(=O)O)C(Cl)(Cl)C1(Cl)Cl
InChIInChI=1S/C15H6Cl16O5/c16-6(1-8(18,19)10(22,4(33)34)14(28,29)12(6,24)25)3(32)7(17)2-9(20,21)11(23,5(35)36)15(30,31)13(7,26)27/h1-2H2,(H,33,34)(H,35,36)
InChIKeyUZQBEQFUZFCSGD-UHFFFAOYSA-N
MW833.46 g/mol
LogP8.49
Rot. Bonds4

About 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid

4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid (PubChem CID 139971118) has the molecular formula C15H6Cl16O5 and a molecular weight of 833.46 g/mol. Its IUPAC name is 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid
PubChem CID139971118
Molecular FormulaC15H6Cl16O5
Molecular Weight833.46 g/mol
Exact Mass825.52
IUPAC Name4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid
SMILESO=C(C1(Cl)CC(Cl)(Cl)C(Cl)(C(=O)O)C(Cl)(Cl)C1(Cl)Cl)C1(Cl)CC(Cl)(Cl)C(Cl)(C(=O)O)C(Cl)(Cl)C1(Cl)Cl
InChIInChI=1S/C15H6Cl16O5/c16-6(1-8(18,19)10(22,4(33)34)14(28,29)12(6,24)25)3(32)7(17)2-9(20,21)11(23,5(35)36)15(30,31)13(7,26)27/h1-2H2,(H,33,34)(H,35,36)
InChIKeyUZQBEQFUZFCSGD-UHFFFAOYSA-N
XLogP8.49
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.46
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid
CID 151946179
cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid
CID 130618268
(1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
CID 7003716
2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid
CID 14318178
1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride
CID 88735478
acetic acid;2,2-dichloro-1-methylcyclopropan-1-ol
CID 71377534
carbonic acid;1,1-dichloro-2-methyl-2-(trifluoromethyl)cyclopropane
CID 70402494
1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621478
2,2,3,3-tetrachloro-1-methylcyclobutan-1-ol
CID 19764189
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 150771688
2,2-dichloro-1-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 165446124

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid (CID 139971118) is 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid is O=C(C1(Cl)CC(Cl)(Cl)C(Cl)(C(=O)O)C(Cl)(Cl)C1(Cl)Cl)C1(Cl)CC(Cl)(Cl)C(Cl)(C(=O)O)C(Cl)(Cl)C1(Cl)Cl.
What is the InChIKey of 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid?
The InChIKey is UZQBEQFUZFCSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl16O5/c16-6(1-8(18,19)10(22,4(33)34)14(28,29)12(6,24)25)3(32)7(17)2-9(20,21)11(23,5(35)36)15(30,31)13(7,26)27/h1-2H2,(H,33,34)(H,35,36).
What are the key properties of 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid?
4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid has a molecular weight of 833.46 g/mol, XLogP of 8.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-1,2,2,3,3,4,5,5-octachlorocyclohexanecarbonyl)-1,2,2,3,3,4,6,6-octachlorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 139971118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).