3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid

C18H22O5 — CID 69414789

IUPAC3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid
SMILESCCOC(=O)C1(C(=O)c2ccc(C(C)(C)CC(=O)O)cc2)CC1
InChIInChI=1S/C18H22O5/c1-4-23-16(22)18(9-10-18)15(21)12-5-7-13(8-6-12)17(2,3)11-14(19)20/h5-8H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyJWSVYLYXAOZDKN-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.96
Rot. Bonds7

About 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid

3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid (PubChem CID 69414789) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid
PubChem CID69414789
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid
SMILESCCOC(=O)C1(C(=O)c2ccc(C(C)(C)CC(=O)O)cc2)CC1
InChIInChI=1S/C18H22O5/c1-4-23-16(22)18(9-10-18)15(21)12-5-7-13(8-6-12)17(2,3)11-14(19)20/h5-8H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyJWSVYLYXAOZDKN-UHFFFAOYSA-N
XLogP2.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid (CID 69414789) is 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid is CCOC(=O)C1(C(=O)c2ccc(C(C)(C)CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid?
The InChIKey is JWSVYLYXAOZDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-23-16(22)18(9-10-18)15(21)12-5-7-13(8-6-12)17(2,3)11-14(19)20/h5-8H,4,9-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid?
3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 69414789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).