3-chloro-2-ethylpent-2-enoic acid

C7H11ClO2 — CID 139927928

IUPAC3-chloro-2-ethylpent-2-enoic acid
SMILESCCC(Cl)=C(CC)C(=O)O
InChIInChI=1S/C7H11ClO2/c1-3-5(7(9)10)6(8)4-2/h3-4H2,1-2H3,(H,9,10)
InChIKeyUXVPIHXCBJAWNR-UHFFFAOYSA-N
MW162.62 g/mol
LogP2.38
Rot. Bonds3

About 3-chloro-2-ethylpent-2-enoic acid

3-chloro-2-ethylpent-2-enoic acid (PubChem CID 139927928) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is 3-chloro-2-ethylpent-2-enoic acid.

Molecular Properties

Compound Name3-chloro-2-ethylpent-2-enoic acid
PubChem CID139927928
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name3-chloro-2-ethylpent-2-enoic acid
SMILESCCC(Cl)=C(CC)C(=O)O
InChIInChI=1S/C7H11ClO2/c1-3-5(7(9)10)6(8)4-2/h3-4H2,1-2H3,(H,9,10)
InChIKeyUXVPIHXCBJAWNR-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid
CID 88612694
2-(dicyanomethylidene)butanoic acid
CID 129021812
(Z)-2-ethyl-3-hydroxyhex-2-enoic acid
CID 173169828
(Z)-3-chloro-2-(2-chloroethyl)pent-2-enamide
CID 139378658
2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid
CID 154081278
4-bromo-2-ethyl-3-methylbut-2-enoic acid
CID 71436552
(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
CID 87892946
2-chloro-3-hydroxypent-2-enoic acid
CID 134274549
2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 54536514
2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
CID 173437307
(Z)-3-cyclohexyl-2-ethylbut-2-enoic acid
CID 165441204
oxovanadium;propanoic acid
CID 174579609

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethylpent-2-enoic acid?
The IUPAC name of 3-chloro-2-ethylpent-2-enoic acid (CID 139927928) is 3-chloro-2-ethylpent-2-enoic acid.
What is the SMILES notation for 3-chloro-2-ethylpent-2-enoic acid?
The canonical SMILES for 3-chloro-2-ethylpent-2-enoic acid is CCC(Cl)=C(CC)C(=O)O.
What is the InChIKey of 3-chloro-2-ethylpent-2-enoic acid?
The InChIKey is UXVPIHXCBJAWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-3-5(7(9)10)6(8)4-2/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-chloro-2-ethylpent-2-enoic acid?
3-chloro-2-ethylpent-2-enoic acid has a molecular weight of 162.62 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethylpent-2-enoic acid is sourced from PubChem (CID 139927928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).