2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate

C24H44O3 — CID 123638346

IUPAC2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate
SMILESCCCCC(CC)COC(=O)CC(CC)CC=CCCCCCCC(C)=O
InChIInChI=1S/C24H44O3/c1-5-8-17-23(7-3)20-27-24(26)19-22(6-2)18-15-13-11-9-10-12-14-16-21(4)25/h13,15,22-23H,5-12,14,16-20H2,1-4H3
InChIKeyPGDGMHSVBMOVCO-UHFFFAOYSA-N
MW380.61 g/mol
LogP7.04
Rot. Bonds18

About 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate

2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate (PubChem CID 123638346) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate.

Molecular Properties

Compound Name2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate
PubChem CID123638346
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Name2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate
SMILESCCCCC(CC)COC(=O)CC(CC)CC=CCCCCCCC(C)=O
InChIInChI=1S/C24H44O3/c1-5-8-17-23(7-3)20-27-24(26)19-22(6-2)18-15-13-11-9-10-12-14-16-21(4)25/h13,15,22-23H,5-12,14,16-20H2,1-4H3
InChIKeyPGDGMHSVBMOVCO-UHFFFAOYSA-N
XLogP7.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553559
2-ethylhexyl 10-oxodecanoate
CID 71343959
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
2-ethylhexyl 3-hexylundecanoate
CID 23148711
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylundecyl nonanoate
CID 176969573

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate?
The IUPAC name of 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate (CID 123638346) is 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate.
What is the SMILES notation for 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate?
The canonical SMILES for 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate is CCCCC(CC)COC(=O)CC(CC)CC=CCCCCCCC(C)=O.
What is the InChIKey of 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate?
The InChIKey is PGDGMHSVBMOVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3/c1-5-8-17-23(7-3)20-27-24(26)19-22(6-2)18-15-13-11-9-10-12-14-16-21(4)25/h13,15,22-23H,5-12,14,16-20H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate?
2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate has a molecular weight of 380.61 g/mol, XLogP of 7.04, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate is sourced from PubChem (CID 123638346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).