2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate

C26H48O2 — CID 6441653

IUPAC2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H48O2/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/h11-12,14-15,25H,4-10,13,16-24H2,1-3H3/b12-11-,15-14-
InChIKeyPSAAPHZQPIWZFX-HDXUUTQWSA-N
MW392.67 g/mol
LogP8.56
Rot. Bonds20

About 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate

2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 6441653) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID6441653
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H48O2/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/h11-12,14-15,25H,4-10,13,16-24H2,1-3H3/b12-11-,15-14-
InChIKeyPSAAPHZQPIWZFX-HDXUUTQWSA-N
XLogP8.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate (CID 6441653) is 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is PSAAPHZQPIWZFX-HDXUUTQWSA-N. The full InChI is InChI=1S/C26H48O2/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/h11-12,14-15,25H,4-10,13,16-24H2,1-3H3/b12-11-,15-14-.
What are the key properties of 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate?
2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 392.67 g/mol, XLogP of 8.56, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 6441653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).