(2-ethylcyclohexyl) 4-methoxybutanoate

C13H24O3 — CID 78885705

IUPAC(2-ethylcyclohexyl) 4-methoxybutanoate
SMILESCCC1CCCCC1OC(=O)CCCOC
InChIInChI=1S/C13H24O3/c1-3-11-7-4-5-8-12(11)16-13(14)9-6-10-15-2/h11-12H,3-10H2,1-2H3
InChIKeyFDPYPCWSEVDKEM-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds6

About (2-ethylcyclohexyl) 4-methoxybutanoate

(2-ethylcyclohexyl) 4-methoxybutanoate (PubChem CID 78885705) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 4-methoxybutanoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 4-methoxybutanoate
PubChem CID78885705
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(2-ethylcyclohexyl) 4-methoxybutanoate
SMILESCCC1CCCCC1OC(=O)CCCOC
InChIInChI=1S/C13H24O3/c1-3-11-7-4-5-8-12(11)16-13(14)9-6-10-15-2/h11-12H,3-10H2,1-2H3
InChIKeyFDPYPCWSEVDKEM-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-ethylcyclohexyl) 4-methoxybutanoate 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 (2-ethylcyclohexyl) 4-methoxybutanoate?
The IUPAC name of (2-ethylcyclohexyl) 4-methoxybutanoate (CID 78885705) is (2-ethylcyclohexyl) 4-methoxybutanoate.
What is the SMILES notation for (2-ethylcyclohexyl) 4-methoxybutanoate?
The canonical SMILES for (2-ethylcyclohexyl) 4-methoxybutanoate is CCC1CCCCC1OC(=O)CCCOC.
What is the InChIKey of (2-ethylcyclohexyl) 4-methoxybutanoate?
The InChIKey is FDPYPCWSEVDKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-11-7-4-5-8-12(11)16-13(14)9-6-10-15-2/h11-12H,3-10H2,1-2H3.
What are the key properties of (2-ethylcyclohexyl) 4-methoxybutanoate?
(2-ethylcyclohexyl) 4-methoxybutanoate has a molecular weight of 228.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 4-methoxybutanoate is sourced from PubChem (CID 78885705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).