2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid

C16H21ClO4 — CID 103974913

IUPAC2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
SMILESCCCCCC(C(=O)O)(C(=O)OCC)c1ccccc1Cl
InChIInChI=1S/C16H21ClO4/c1-3-5-8-11-16(14(18)19,15(20)21-4-2)12-9-6-7-10-13(12)17/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,18,19)
InChIKeyATQSKEFGERVFOQ-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.81
Rot. Bonds8

About 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid

2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid (PubChem CID 103974913) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
PubChem CID103974913
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
SMILESCCCCCC(C(=O)O)(C(=O)OCC)c1ccccc1Cl
InChIInChI=1S/C16H21ClO4/c1-3-5-8-11-16(14(18)19,15(20)21-4-2)12-9-6-7-10-13(12)17/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,18,19)
InChIKeyATQSKEFGERVFOQ-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
ethyl 2-(2-chlorophenyl)-2-(methylamino)propanoate
CID 60788388
2-nonyl-2-phenylpropanedioic acid
CID 70554602
ethyl 2-(2-chlorophenyl)-2-(propylamino)propanoate
CID 60796649
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid
CID 103975091
3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103985457
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid?
The IUPAC name of 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid (CID 103974913) is 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid?
The canonical SMILES for 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid is CCCCCC(C(=O)O)(C(=O)OCC)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid?
The InChIKey is ATQSKEFGERVFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-3-5-8-11-16(14(18)19,15(20)21-4-2)12-9-6-7-10-13(12)17/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid?
2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid has a molecular weight of 312.79 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid is sourced from PubChem (CID 103974913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).