octyl 4-ethoxybutanoate

C14H28O3 — CID 134561601

IUPACoctyl 4-ethoxybutanoate
SMILESCCCCCCCCOC(=O)CCCOCC
InChIInChI=1S/C14H28O3/c1-3-5-6-7-8-9-13-17-14(15)11-10-12-16-4-2/h3-13H2,1-2H3
InChIKeyAHXZCTSHZWSHHO-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.71
Rot. Bonds12

About octyl 4-ethoxybutanoate

octyl 4-ethoxybutanoate (PubChem CID 134561601) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is octyl 4-ethoxybutanoate.

Molecular Properties

Compound Nameoctyl 4-ethoxybutanoate
PubChem CID134561601
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nameoctyl 4-ethoxybutanoate
SMILESCCCCCCCCOC(=O)CCCOCC
InChIInChI=1S/C14H28O3/c1-3-5-6-7-8-9-13-17-14(15)11-10-12-16-4-2/h3-13H2,1-2H3
InChIKeyAHXZCTSHZWSHHO-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 18-ethoxyoctadecanoate
CID 88843598
octyl 5-ethoxypentanoate
CID 134561600
octyl 6-ethoxyhexanoate
CID 134561594
pentyl 4-[2-(2-ethoxyethoxy)ethoxy]butanoate
CID 121470119
10-O-(2-ethoxyethyl) 1-O-hexyl decanedioate
CID 91739044
5-O-(2-ethoxyethyl) 1-O-heptyl pentanedioate
CID 91706629
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464
octadecyl 4-(2-heptoxyethoxy)butanoate
CID 121469384
decyl 4-(2-decoxyethoxy)butanoate
CID 121470374

Frequently Asked Questions

What is the IUPAC name of octyl 4-ethoxybutanoate?
The IUPAC name of octyl 4-ethoxybutanoate (CID 134561601) is octyl 4-ethoxybutanoate.
What is the SMILES notation for octyl 4-ethoxybutanoate?
The canonical SMILES for octyl 4-ethoxybutanoate is CCCCCCCCOC(=O)CCCOCC.
What is the InChIKey of octyl 4-ethoxybutanoate?
The InChIKey is AHXZCTSHZWSHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-3-5-6-7-8-9-13-17-14(15)11-10-12-16-4-2/h3-13H2,1-2H3.
What are the key properties of octyl 4-ethoxybutanoate?
octyl 4-ethoxybutanoate has a molecular weight of 244.37 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-ethoxybutanoate is sourced from PubChem (CID 134561601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).