3-ethyloctan-3-yl butanoate

C14H28O2 — CID 154020166

IUPAC3-ethyloctan-3-yl butanoate
SMILESCCCCCC(CC)(CC)OC(=O)CCC
InChIInChI=1S/C14H28O2/c1-5-9-10-12-14(7-3,8-4)16-13(15)11-6-2/h5-12H2,1-4H3
InChIKeyDZSFHMIQZHUQOF-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.47
Rot. Bonds9

About 3-ethyloctan-3-yl butanoate

3-ethyloctan-3-yl butanoate (PubChem CID 154020166) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-ethyloctan-3-yl butanoate.

Molecular Properties

Compound Name3-ethyloctan-3-yl butanoate
PubChem CID154020166
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-ethyloctan-3-yl butanoate
SMILESCCCCCC(CC)(CC)OC(=O)CCC
InChIInChI=1S/C14H28O2/c1-5-9-10-12-14(7-3,8-4)16-13(15)11-6-2/h5-12H2,1-4H3
InChIKeyDZSFHMIQZHUQOF-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyloctan-3-yl hexadecanoate
CID 141194185
3-ethyloctan-3-yl 2-sulfanylacetate
CID 57294027
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
CID 59440708
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
3-(aminomethyl)pentan-3-yl decanoate
CID 87591371
[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
CID 59440749
[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
CID 11342502
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948

Frequently Asked Questions

What is the IUPAC name of 3-ethyloctan-3-yl butanoate?
The IUPAC name of 3-ethyloctan-3-yl butanoate (CID 154020166) is 3-ethyloctan-3-yl butanoate.
What is the SMILES notation for 3-ethyloctan-3-yl butanoate?
The canonical SMILES for 3-ethyloctan-3-yl butanoate is CCCCCC(CC)(CC)OC(=O)CCC.
What is the InChIKey of 3-ethyloctan-3-yl butanoate?
The InChIKey is DZSFHMIQZHUQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-9-10-12-14(7-3,8-4)16-13(15)11-6-2/h5-12H2,1-4H3.
What are the key properties of 3-ethyloctan-3-yl butanoate?
3-ethyloctan-3-yl butanoate has a molecular weight of 228.38 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyloctan-3-yl butanoate is sourced from PubChem (CID 154020166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).