(E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid

C12H11ClO6 — CID 25235420

IUPAC(E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
SMILESCOC1=C(OC)C(=O)C(/C=C(\C)C(=O)O)=C(Cl)C1=O
InChIInChI=1S/C12H11ClO6/c1-5(12(16)17)4-6-7(13)9(15)11(19-3)10(18-2)8(6)14/h4H,1-3H3,(H,16,17)/b5-4+
InChIKeyOHKQMHRSFNOLKN-SNAWJCMRSA-N
MW286.67 g/mol
LogP1.17
Rot. Bonds4

About (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid

(E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid (PubChem CID 25235420) has the molecular formula C12H11ClO6 and a molecular weight of 286.67 g/mol. Its IUPAC name is (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
PubChem CID25235420
Molecular FormulaC12H11ClO6
Molecular Weight286.67 g/mol
Exact Mass286.02
IUPAC Name(E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
SMILESCOC1=C(OC)C(=O)C(/C=C(\C)C(=O)O)=C(Cl)C1=O
InChIInChI=1S/C12H11ClO6/c1-5(12(16)17)4-6-7(13)9(15)11(19-3)10(18-2)8(6)14/h4H,1-3H3,(H,16,17)/b5-4+
InChIKeyOHKQMHRSFNOLKN-SNAWJCMRSA-N
XLogP1.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid (CID 25235420) is (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid is COC1=C(OC)C(=O)C(/C=C(\C)C(=O)O)=C(Cl)C1=O.
What is the InChIKey of (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The InChIKey is OHKQMHRSFNOLKN-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H11ClO6/c1-5(12(16)17)4-6-7(13)9(15)11(19-3)10(18-2)8(6)14/h4H,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
(E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid has a molecular weight of 286.67 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 25235420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).