(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid

C6H7ClO4 — CID 119098846

IUPAC(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C(Cl)=C\C(=O)O
InChIInChI=1S/C6H7ClO4/c1-2-11-6(10)4(7)3-5(8)9/h3H,2H2,1H3,(H,8,9)/b4-3+
InChIKeyKAWAKUUNSZSGEW-ONEGZZNKSA-N
MW178.57 g/mol
LogP0.76
Rot. Bonds3

About (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid

(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 119098846) has the molecular formula C6H7ClO4 and a molecular weight of 178.57 g/mol. Its IUPAC name is (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID119098846
Molecular FormulaC6H7ClO4
Molecular Weight178.57 g/mol
Exact Mass178.00
IUPAC Name(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C(Cl)=C\C(=O)O
InChIInChI=1S/C6H7ClO4/c1-2-11-6(10)4(7)3-5(8)9/h3H,2H2,1H3,(H,8,9)/b4-3+
InChIKeyKAWAKUUNSZSGEW-ONEGZZNKSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-chlorobut-2-enoate
CID 71426224
sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
CID 23697601
ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
CID 145266780
ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
CID 162716164
ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate
CID 165354319
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
ethyl (E)-2-chloro-3-cyclopentylprop-2-enoate
CID 100936979
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
CID 159370772
CID 159370772
ethyl (E)-4-ethoxy-2-oxopent-3-enoate
CID 6385113

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid (CID 119098846) is (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)/C(Cl)=C\C(=O)O.
What is the InChIKey of (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is KAWAKUUNSZSGEW-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7ClO4/c1-2-11-6(10)4(7)3-5(8)9/h3H,2H2,1H3,(H,8,9)/b4-3+.
What are the key properties of (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid?
(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 178.57 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 119098846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).