(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid

C8H11ClO4 — CID 88612694

IUPAC(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid
SMILESCC/C(C(=O)O)=C(/CC)C(=O)OCl
InChIInChI=1S/C8H11ClO4/c1-3-5(7(10)11)6(4-2)8(12)13-9/h3-4H2,1-2H3,(H,10,11)/b6-5+
InChIKeyAAWRLOIHWSHFKX-AATRIKPKSA-N
MW206.62 g/mol
LogP1.88
Rot. Bonds4

About (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid

(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid (PubChem CID 88612694) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid
PubChem CID88612694
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid
SMILESCC/C(C(=O)O)=C(/CC)C(=O)OCl
InChIInChI=1S/C8H11ClO4/c1-3-5(7(10)11)6(4-2)8(12)13-9/h3-4H2,1-2H3,(H,10,11)/b6-5+
InChIKeyAAWRLOIHWSHFKX-AATRIKPKSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-ethylpent-2-enoic acid
CID 139927928
2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
CID 173437307
4-bromo-2-ethyl-3-methylbut-2-enoic acid
CID 71436552
2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 54536514
acetic acid;ruthenium
CID 175502908
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
acetic acid;cobalt;propanoic acid
CID 173406712
2-(dicyanomethylidene)butanoic acid
CID 129021812
(Z)-2-ethyl-3-hydroxyhex-2-enoic acid
CID 173169828
acetic acid;propanoyl 2-oxopropanoate
CID 87154355
(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid
CID 87224687

Frequently Asked Questions

What is the IUPAC name of (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid?
The IUPAC name of (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid (CID 88612694) is (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid.
What is the SMILES notation for (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid?
The canonical SMILES for (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid is CC/C(C(=O)O)=C(/CC)C(=O)OCl.
What is the InChIKey of (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid?
The InChIKey is AAWRLOIHWSHFKX-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-3-5(7(10)11)6(4-2)8(12)13-9/h3-4H2,1-2H3,(H,10,11)/b6-5+.
What are the key properties of (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid?
(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid has a molecular weight of 206.62 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid is sourced from PubChem (CID 88612694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).