3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid

C26H50O4 — CID 174745096

IUPAC3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCCCC(CC)CC(=O)O
InChIInChI=1S/C26H50O4/c1-4-7-18-24(6-3)22-30-26(29)20-17-15-13-11-9-8-10-12-14-16-19-23(5-2)21-25(27)28/h23-24H,4-22H2,1-3H3,(H,27,28)
InChIKeyQBABJKUCKPXYBI-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.93
Rot. Bonds22

About 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid

3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid (PubChem CID 174745096) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid.

Molecular Properties

Compound Name3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
PubChem CID174745096
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCCCC(CC)CC(=O)O
InChIInChI=1S/C26H50O4/c1-4-7-18-24(6-3)22-30-26(29)20-17-15-13-11-9-8-10-12-14-16-19-23(5-2)21-25(27)28/h23-24H,4-22H2,1-3H3,(H,27,28)
InChIKeyQBABJKUCKPXYBI-UHFFFAOYSA-N
XLogP7.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
10-ethoxy-3-ethyl-10-oxodecanoic acid
CID 89315767
2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid
CID 87380356

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid?
The IUPAC name of 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid (CID 174745096) is 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid.
What is the SMILES notation for 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid?
The canonical SMILES for 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid is CCCCC(CC)COC(=O)CCCCCCCCCCCCC(CC)CC(=O)O.
What is the InChIKey of 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid?
The InChIKey is QBABJKUCKPXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-7-18-24(6-3)22-30-26(29)20-17-15-13-11-9-8-10-12-14-16-19-23(5-2)21-25(27)28/h23-24H,4-22H2,1-3H3,(H,27,28).
What are the key properties of 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid?
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid has a molecular weight of 426.68 g/mol, XLogP of 7.93, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid is sourced from PubChem (CID 174745096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).