1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate

C9H13ClO4 — CID 88732362

IUPAC1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate
SMILESCCOC(=O)/C(CC)=C(/Cl)C(=O)OC
InChIInChI=1S/C9H13ClO4/c1-4-6(8(11)14-5-2)7(10)9(12)13-3/h4-5H2,1-3H3/b7-6+
InChIKeyPSOGUFPMQXRXKB-VOTSOKGWSA-N
MW220.65 g/mol
LogP1.63
Rot. Bonds4

About 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate

1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate (PubChem CID 88732362) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate
PubChem CID88732362
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate
SMILESCCOC(=O)/C(CC)=C(/Cl)C(=O)OC
InChIInChI=1S/C9H13ClO4/c1-4-6(8(11)14-5-2)7(10)9(12)13-3/h4-5H2,1-3H3/b7-6+
InChIKeyPSOGUFPMQXRXKB-VOTSOKGWSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.63
H-Bond Donors ≤ 50
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 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate (CID 88732362) is 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate is CCOC(=O)/C(CC)=C(/Cl)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate?
The InChIKey is PSOGUFPMQXRXKB-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-4-6(8(11)14-5-2)7(10)9(12)13-3/h4-5H2,1-3H3/b7-6+.
What are the key properties of 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate?
1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate has a molecular weight of 220.65 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (E)-3-chloro-2-ethylbut-2-enedioate is sourced from PubChem (CID 88732362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).