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

C13H13ClO5 — CID 143782746

IUPAC(E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
SMILESC=C1C(Cl)=C(/C=C(\C)C(=O)O)C(=O)C(OC)=C1OC
InChIInChI=1S/C13H13ClO5/c1-6(13(16)17)5-8-9(14)7(2)11(18-3)12(19-4)10(8)15/h5H,2H2,1,3-4H3,(H,16,17)/b6-5+
InChIKeyMQDGGRZOUIJAAR-AATRIKPKSA-N
MW284.69 g/mol
LogP2.15
Rot. Bonds4

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

(E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid (PubChem CID 143782746) has the molecular formula C13H13ClO5 and a molecular weight of 284.69 g/mol. Its IUPAC name is (E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
PubChem CID143782746
Molecular FormulaC13H13ClO5
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC Name(E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
SMILESC=C1C(Cl)=C(/C=C(\C)C(=O)O)C(=O)C(OC)=C1OC
InChIInChI=1S/C13H13ClO5/c1-6(13(16)17)5-8-9(14)7(2)11(18-3)12(19-4)10(8)15/h5H,2H2,1,3-4H3,(H,16,17)/b6-5+
InChIKeyMQDGGRZOUIJAAR-AATRIKPKSA-N
XLogP2.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid (CID 143782746) is (E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid is C=C1C(Cl)=C(/C=C(\C)C(=O)O)C(=O)C(OC)=C1OC.
What is the InChIKey of (E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The InChIKey is MQDGGRZOUIJAAR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13ClO5/c1-6(13(16)17)5-8-9(14)7(2)11(18-3)12(19-4)10(8)15/h5H,2H2,1,3-4H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
(E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid has a molecular weight of 284.69 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 143782746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).