methyl 4-pentoxycyclohexane-1-carboxylate

C13H24O3 — CID 114450461

IUPACmethyl 4-pentoxycyclohexane-1-carboxylate
SMILESCCCCCOC1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H24O3/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h11-12H,3-10H2,1-2H3
InChIKeyWTTASQPZGQYWKV-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds6

About methyl 4-pentoxycyclohexane-1-carboxylate

methyl 4-pentoxycyclohexane-1-carboxylate (PubChem CID 114450461) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 4-pentoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-pentoxycyclohexane-1-carboxylate
PubChem CID114450461
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 4-pentoxycyclohexane-1-carboxylate
SMILESCCCCCOC1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H24O3/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h11-12H,3-10H2,1-2H3
InChIKeyWTTASQPZGQYWKV-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 methyl 4-pentoxycyclohexane-1-carboxylate 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 methyl 4-pentoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-pentoxycyclohexane-1-carboxylate (CID 114450461) is methyl 4-pentoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-pentoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-pentoxycyclohexane-1-carboxylate is CCCCCOC1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-pentoxycyclohexane-1-carboxylate?
The InChIKey is WTTASQPZGQYWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h11-12H,3-10H2,1-2H3.
What are the key properties of methyl 4-pentoxycyclohexane-1-carboxylate?
methyl 4-pentoxycyclohexane-1-carboxylate 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 methyl 4-pentoxycyclohexane-1-carboxylate is sourced from PubChem (CID 114450461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).