4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid

C16H28O5 — CID 54183825

IUPAC4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CCOCCCC1CCCCC1)C(=O)O
InChIInChI=1S/C16H28O5/c1-2-21-16(19)14(15(17)18)10-12-20-11-6-9-13-7-4-3-5-8-13/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyPDSWPCOVNITUIQ-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.02
Rot. Bonds10

About 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid

4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid (PubChem CID 54183825) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid
PubChem CID54183825
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CCOCCCC1CCCCC1)C(=O)O
InChIInChI=1S/C16H28O5/c1-2-21-16(19)14(15(17)18)10-12-20-11-6-9-13-7-4-3-5-8-13/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyPDSWPCOVNITUIQ-UHFFFAOYSA-N
XLogP3.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic 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 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid?
The IUPAC name of 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid (CID 54183825) is 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid?
The canonical SMILES for 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CCOCCCC1CCCCC1)C(=O)O.
What is the InChIKey of 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid?
The InChIKey is PDSWPCOVNITUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-21-16(19)14(15(17)18)10-12-20-11-6-9-13-7-4-3-5-8-13/h13-14H,2-12H2,1H3,(H,17,18).
What are the key properties of 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid?
4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid has a molecular weight of 300.39 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 54183825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).