ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate

C14H26O3 — CID 114340349

IUPACethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate
SMILESCCOC(=O)C(CC)OC1CCC(C)(C)CC1
InChIInChI=1S/C14H26O3/c1-5-12(13(15)16-6-2)17-11-7-9-14(3,4)10-8-11/h11-12H,5-10H2,1-4H3
InChIKeyLVFKXEDXAIZNGO-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.31
Rot. Bonds5

About ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate

ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate (PubChem CID 114340349) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate
PubChem CID114340349
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate
SMILESCCOC(=O)C(CC)OC1CCC(C)(C)CC1
InChIInChI=1S/C14H26O3/c1-5-12(13(15)16-6-2)17-11-7-9-14(3,4)10-8-11/h11-12H,5-10H2,1-4H3
InChIKeyLVFKXEDXAIZNGO-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate
CID 114340350
methyl 2-cyclopropyloxybutanoate
CID 175037887
2-(4,4-dimethylcyclohexyl)oxypentanehydrazide
CID 114342660
2-(4-methylcyclohexyl)oxybutanoic acid
CID 43808830
diethyl 2-cyclohexyloxybutanedioate
CID 139989318
ethyl 2-(2-aminocyclopentyl)oxybutanoate
CID 106940805
ethyl 2-piperidin-4-yloxypentanoate
CID 106939245
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590
diethyl 2,3-dicyclopentyloxybutanedioate
CID 139989407
ethyl 2-methoxybutanoate
CID 59767959
ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]oxybutanoate
CID 65052800
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate?
The IUPAC name of ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate (CID 114340349) is ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate.
What is the SMILES notation for ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate?
The canonical SMILES for ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate is CCOC(=O)C(CC)OC1CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate?
The InChIKey is LVFKXEDXAIZNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-12(13(15)16-6-2)17-11-7-9-14(3,4)10-8-11/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate?
ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate has a molecular weight of 242.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate is sourced from PubChem (CID 114340349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).