2-ethylhexyl 10-oxodecanoate

C18H34O3 — CID 71343959

IUPAC2-ethylhexyl 10-oxodecanoate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC=O
InChIInChI=1S/C18H34O3/c1-3-5-13-17(4-2)16-21-18(20)14-11-9-7-6-8-10-12-15-19/h15,17H,3-14,16H2,1-2H3
InChIKeyWHCJDICYGBZZKT-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.07
Rot. Bonds15

About 2-ethylhexyl 10-oxodecanoate

2-ethylhexyl 10-oxodecanoate (PubChem CID 71343959) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-ethylhexyl 10-oxodecanoate.

Molecular Properties

Compound Name2-ethylhexyl 10-oxodecanoate
PubChem CID71343959
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name2-ethylhexyl 10-oxodecanoate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC=O
InChIInChI=1S/C18H34O3/c1-3-5-13-17(4-2)16-21-18(20)14-11-9-7-6-8-10-12-15-19/h15,17H,3-14,16H2,1-2H3
InChIKeyWHCJDICYGBZZKT-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
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 6-aminohexanoate
CID 61302097
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 10-oxodecanoate?
The IUPAC name of 2-ethylhexyl 10-oxodecanoate (CID 71343959) is 2-ethylhexyl 10-oxodecanoate.
What is the SMILES notation for 2-ethylhexyl 10-oxodecanoate?
The canonical SMILES for 2-ethylhexyl 10-oxodecanoate is CCCCC(CC)COC(=O)CCCCCCCCC=O.
What is the InChIKey of 2-ethylhexyl 10-oxodecanoate?
The InChIKey is WHCJDICYGBZZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-5-13-17(4-2)16-21-18(20)14-11-9-7-6-8-10-12-15-19/h15,17H,3-14,16H2,1-2H3.
What are the key properties of 2-ethylhexyl 10-oxodecanoate?
2-ethylhexyl 10-oxodecanoate has a molecular weight of 298.47 g/mol, XLogP of 5.07, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 10-oxodecanoate is sourced from PubChem (CID 71343959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).