3-ethyloctan-3-yl hexadecanoate

C26H52O2 — CID 141194185

IUPAC3-ethyloctan-3-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)(CC)CCCCC
InChIInChI=1S/C26H52O2/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-23-25(27)28-26(7-3,8-4)24-22-10-6-2/h5-24H2,1-4H3
InChIKeyQLPYLBHJWIQBSD-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.15
Rot. Bonds21

About 3-ethyloctan-3-yl hexadecanoate

3-ethyloctan-3-yl hexadecanoate (PubChem CID 141194185) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 3-ethyloctan-3-yl hexadecanoate.

Molecular Properties

Compound Name3-ethyloctan-3-yl hexadecanoate
PubChem CID141194185
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name3-ethyloctan-3-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)(CC)CCCCC
InChIInChI=1S/C26H52O2/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-23-25(27)28-26(7-3,8-4)24-22-10-6-2/h5-24H2,1-4H3
InChIKeyQLPYLBHJWIQBSD-UHFFFAOYSA-N
XLogP9.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.15
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

bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
3-ethyloctan-3-yl butanoate
CID 154020166
(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
[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
CID 59440708
3-ethyloctan-3-yl 2-sulfanylacetate
CID 57294027
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
CID 11342502
9-methylnonadecan-9-yl octadecanoate
CID 87086259
5-decanoyloxytridecan-5-yl decanoate
CID 141172184

Frequently Asked Questions

What is the IUPAC name of 3-ethyloctan-3-yl hexadecanoate?
The IUPAC name of 3-ethyloctan-3-yl hexadecanoate (CID 141194185) is 3-ethyloctan-3-yl hexadecanoate.
What is the SMILES notation for 3-ethyloctan-3-yl hexadecanoate?
The canonical SMILES for 3-ethyloctan-3-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CC)(CC)CCCCC.
What is the InChIKey of 3-ethyloctan-3-yl hexadecanoate?
The InChIKey is QLPYLBHJWIQBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-23-25(27)28-26(7-3,8-4)24-22-10-6-2/h5-24H2,1-4H3.
What are the key properties of 3-ethyloctan-3-yl hexadecanoate?
3-ethyloctan-3-yl hexadecanoate has a molecular weight of 396.70 g/mol, XLogP of 9.15, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyloctan-3-yl hexadecanoate is sourced from PubChem (CID 141194185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).