2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid

C17H22O6 — CID 19755648

IUPAC2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
SMILESCCOC(=O)c1ccc(CC(CCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H22O6/c1-2-23-17(22)13-9-7-12(8-10-13)11-14(16(20)21)5-3-4-6-15(18)19/h7-10,14H,2-6,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyAUZOZHYECCMGLO-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.75
Rot. Bonds10

About 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid

2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid (PubChem CID 19755648) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
PubChem CID19755648
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
SMILESCCOC(=O)c1ccc(CC(CCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H22O6/c1-2-23-17(22)13-9-7-12(8-10-13)11-14(16(20)21)5-3-4-6-15(18)19/h7-10,14H,2-6,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyAUZOZHYECCMGLO-UHFFFAOYSA-N
XLogP2.75
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic 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

6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
CID 131863189
2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
CID 139771422
2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid
CID 134533317
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid
CID 68807133
ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632
ethyl 4-[2-(methylamino)propyl]benzoate
CID 70900098
2-benzyldodecanoic acid
CID 14250629
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate
CID 165350906

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid?
The IUPAC name of 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid (CID 19755648) is 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid?
The canonical SMILES for 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid is CCOC(=O)c1ccc(CC(CCCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid?
The InChIKey is AUZOZHYECCMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-2-23-17(22)13-9-7-12(8-10-13)11-14(16(20)21)5-3-4-6-15(18)19/h7-10,14H,2-6,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid?
2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid has a molecular weight of 322.36 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid is sourced from PubChem (CID 19755648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).