5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate

C10H13ClO4 — CID 135001814

IUPAC5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate
SMILESCCOC(=O)C(/C=C/C(=O)OC)=C(/C)Cl
InChIInChI=1S/C10H13ClO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5-6H,4H2,1-3H3/b6-5+,8-7-
InChIKeyALIGJRAHIMEYES-MDAAKZFYSA-N
MW232.66 g/mol
LogP1.79
Rot. Bonds4

About 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate

5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate (PubChem CID 135001814) has the molecular formula C10H13ClO4 and a molecular weight of 232.66 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate
PubChem CID135001814
Molecular FormulaC10H13ClO4
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate
SMILESCCOC(=O)C(/C=C/C(=O)OC)=C(/C)Cl
InChIInChI=1S/C10H13ClO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5-6H,4H2,1-3H3/b6-5+,8-7-
InChIKeyALIGJRAHIMEYES-MDAAKZFYSA-N
XLogP1.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 51.79
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

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Pestalafuranone F
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Methyl 6-methyl-2-oxo-2H-pyran-5-carboxylate
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Ethyl 2-methyl-6-oxopyran-3-carboxylate
CID 44245108
Ethyl coumalate
CID 348254
dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate
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ethyl (2E)-2,4-dimethylpenta-2,4-dienoate
CID 101060189
Bromo[2-(ethoxycarbonyl-kappaO)phenyl-kappaC]zinc
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4-Ethoxycarbonylphenylzinc iodide
CID 5107659

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate (CID 135001814) is 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate is CCOC(=O)C(/C=C/C(=O)OC)=C(/C)Cl.
What is the InChIKey of 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate?
The InChIKey is ALIGJRAHIMEYES-MDAAKZFYSA-N. The full InChI is InChI=1S/C10H13ClO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5-6H,4H2,1-3H3/b6-5+,8-7-.
What are the key properties of 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate?
5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate has a molecular weight of 232.66 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate is sourced from PubChem (CID 135001814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).