2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid

C15H17ClO4 — CID 103974766

IUPAC2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-5-7-12(16)8-6-11/h5-8H,2,4,9H2,1,3H3,(H,17,18)
InChIKeySZPOVIUUKFSZAZ-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.19
Rot. Bonds6

About 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid

2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid (PubChem CID 103974766) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
PubChem CID103974766
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-5-7-12(16)8-6-11/h5-8H,2,4,9H2,1,3H3,(H,17,18)
InChIKeySZPOVIUUKFSZAZ-UHFFFAOYSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
CID 103974832
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
CID 103974770
2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103975095
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid (CID 103974766) is 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid is C=C(C)CC(C(=O)O)(C(=O)OCC)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
The InChIKey is SZPOVIUUKFSZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-5-7-12(16)8-6-11/h5-8H,2,4,9H2,1,3H3,(H,17,18).
What are the key properties of 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid has a molecular weight of 296.75 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid is sourced from PubChem (CID 103974766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).