2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid

C18H22O5 — CID 54381236

IUPAC2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid
SMILESCCCCCC(C(=O)O)(C(=O)O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C18H22O5/c1-2-3-4-11-18(16(20)21,17(22)23)14-9-7-13(8-10-14)15(19)12-5-6-12/h7-10,12H,2-6,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyVAAXGHRBFNLEON-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.27
Rot. Bonds9

About 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid

2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid (PubChem CID 54381236) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid
PubChem CID54381236
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid
SMILESCCCCCC(C(=O)O)(C(=O)O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C18H22O5/c1-2-3-4-11-18(16(20)21,17(22)23)14-9-7-13(8-10-14)15(19)12-5-6-12/h7-10,12H,2-6,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyVAAXGHRBFNLEON-UHFFFAOYSA-N
XLogP3.27
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid (CID 54381236) is 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid is CCCCCC(C(=O)O)(C(=O)O)c1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid?
The InChIKey is VAAXGHRBFNLEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-2-3-4-11-18(16(20)21,17(22)23)14-9-7-13(8-10-14)15(19)12-5-6-12/h7-10,12H,2-6,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid?
2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid has a molecular weight of 318.37 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)phenyl]-2-pentylpropanedioic acid is sourced from PubChem (CID 54381236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).