2-ethylhexyl octadec-2-enoate

C26H50O2 — CID 91463457

IUPAC2-ethylhexyl octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h21,23,25H,4-20,22,24H2,1-3H3
InChIKeyDLCIUKAKTGPHLV-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.78
Rot. Bonds21

About 2-ethylhexyl octadec-2-enoate

2-ethylhexyl octadec-2-enoate (PubChem CID 91463457) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 2-ethylhexyl octadec-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl octadec-2-enoate
PubChem CID91463457
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name2-ethylhexyl octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h21,23,25H,4-20,22,24H2,1-3H3
InChIKeyDLCIUKAKTGPHLV-UHFFFAOYSA-N
XLogP8.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate
CID 170896718
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl octadec-2-enoate?
The IUPAC name of 2-ethylhexyl octadec-2-enoate (CID 91463457) is 2-ethylhexyl octadec-2-enoate.
What is the SMILES notation for 2-ethylhexyl octadec-2-enoate?
The canonical SMILES for 2-ethylhexyl octadec-2-enoate is CCCCCCCCCCCCCCCC=CC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl octadec-2-enoate?
The InChIKey is DLCIUKAKTGPHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h21,23,25H,4-20,22,24H2,1-3H3.
What are the key properties of 2-ethylhexyl octadec-2-enoate?
2-ethylhexyl octadec-2-enoate has a molecular weight of 394.68 g/mol, XLogP of 8.78, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl octadec-2-enoate is sourced from PubChem (CID 91463457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).