2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid

C15H15ClO4 — CID 103974770

IUPAC2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
SMILESCC#CCC(C(=O)O)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO4/c1-3-5-10-15(13(17)18,14(19)20-4-2)11-6-8-12(16)9-7-11/h6-9H,4,10H2,1-2H3,(H,17,18)
InChIKeyGCEDCLHIYBQQTP-UHFFFAOYSA-N
MW294.73 g/mol
LogP2.64
Rot. Bonds5

About 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid

2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid (PubChem CID 103974770) has the molecular formula C15H15ClO4 and a molecular weight of 294.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
PubChem CID103974770
Molecular FormulaC15H15ClO4
Molecular Weight294.73 g/mol
Exact Mass294.07
IUPAC Name2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
SMILESCC#CCC(C(=O)O)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO4/c1-3-5-10-15(13(17)18,14(19)20-4-2)11-6-8-12(16)9-7-11/h6-9H,4,10H2,1-2H3,(H,17,18)
InChIKeyGCEDCLHIYBQQTP-UHFFFAOYSA-N
XLogP2.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 71516313
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
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
CID 134872492

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid (CID 103974770) is 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid is CC#CCC(C(=O)O)(C(=O)OCC)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid?
The InChIKey is GCEDCLHIYBQQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO4/c1-3-5-10-15(13(17)18,14(19)20-4-2)11-6-8-12(16)9-7-11/h6-9H,4,10H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid?
2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid has a molecular weight of 294.73 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid is sourced from PubChem (CID 103974770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).