2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate

C7H5Cl2O4- — CID 71317692

IUPAC2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate
SMILESCOC(=O)C=CC(Cl)=C(Cl)C(=O)[O-]
InChIInChI=1S/C7H6Cl2O4/c1-13-5(10)3-2-4(8)6(9)7(11)12/h2-3H,1H3,(H,11,12)/p-1
InChIKeyUUFUICORAWVCME-UHFFFAOYSA-M
MW224.02 g/mol
LogP0.15
Rot. Bonds3

About 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate

2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate (PubChem CID 71317692) has the molecular formula C7H5Cl2O4- and a molecular weight of 224.02 g/mol. Its IUPAC name is 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Name2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate
PubChem CID71317692
Molecular FormulaC7H5Cl2O4-
Molecular Weight224.02 g/mol
Exact Mass222.96
IUPAC Name2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate
SMILESCOC(=O)C=CC(Cl)=C(Cl)C(=O)[O-]
InChIInChI=1S/C7H6Cl2O4/c1-13-5(10)3-2-4(8)6(9)7(11)12/h2-3H,1H3,(H,11,12)/p-1
InChIKeyUUFUICORAWVCME-UHFFFAOYSA-M
XLogP0.15
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.02
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
CID 160615105
CID 160615105
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (E)-4-nitro-4-oxobut-2-enoate
CID 163610899
cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium
CID 16751141
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
methyl but-2-enoate;hydrochloride
CID 174681562
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264
methyl (E)-4,4,4-trichlorobut-2-enoate
CID 88598085
methyl 4-bromohexa-2,4-dienoate
CID 71325947

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate?
The IUPAC name of 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate (CID 71317692) is 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate.
What is the SMILES notation for 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate?
The canonical SMILES for 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate is COC(=O)C=CC(Cl)=C(Cl)C(=O)[O-].
What is the InChIKey of 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate?
The InChIKey is UUFUICORAWVCME-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6Cl2O4/c1-13-5(10)3-2-4(8)6(9)7(11)12/h2-3H,1H3,(H,11,12)/p-1.
What are the key properties of 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate?
2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate has a molecular weight of 224.02 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 71317692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).