3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

C18H16Cl4O8 — CID 70442317

IUPAC3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CCOC(=O)CC1(C(=O)O)C(Cl)=C(Cl)C(Cl)=C(Cl)C1(CC(=O)OCC=C)C(=O)O
InChIInChI=1S/C18H16Cl4O8/c1-3-5-29-9(23)7-17(15(25)26)13(21)11(19)12(20)14(22)18(17,16(27)28)8-10(24)30-6-4-2/h3-4H,1-2,5-8H2,(H,25,26)(H,27,28)
InChIKeyKJKAMLLDYONAHI-UHFFFAOYSA-N
MW502.13 g/mol
LogP3.76
Rot. Bonds10

About 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 70442317) has the molecular formula C18H16Cl4O8 and a molecular weight of 502.13 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID70442317
Molecular FormulaC18H16Cl4O8
Molecular Weight502.13 g/mol
Exact Mass499.96
IUPAC Name3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CCOC(=O)CC1(C(=O)O)C(Cl)=C(Cl)C(Cl)=C(Cl)C1(CC(=O)OCC=C)C(=O)O
InChIInChI=1S/C18H16Cl4O8/c1-3-5-29-9(23)7-17(15(25)26)13(21)11(19)12(20)14(22)18(17,16(27)28)8-10(24)30-6-4-2/h3-4H,1-2,5-8H2,(H,25,26)(H,27,28)
InChIKeyKJKAMLLDYONAHI-UHFFFAOYSA-N
XLogP3.76
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.13
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747
azane;prop-2-enyl propanoate
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4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
carbamic acid;prop-2-enyl carbamate
CID 87466810
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217
bis(prop-2-enyl) (2R)-2-aminopentanedioate
CID 87603171

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 70442317) is 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is C=CCOC(=O)CC1(C(=O)O)C(Cl)=C(Cl)C(Cl)=C(Cl)C1(CC(=O)OCC=C)C(=O)O.
What is the InChIKey of 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is KJKAMLLDYONAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl4O8/c1-3-5-29-9(23)7-17(15(25)26)13(21)11(19)12(20)14(22)18(17,16(27)28)8-10(24)30-6-4-2/h3-4H,1-2,5-8H2,(H,25,26)(H,27,28).
What are the key properties of 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 502.13 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 70442317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).