2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate

C44H82O4 — CID 53427349

IUPAC2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C44H82O4/c1-5-9-12-14-15-16-17-18-19-20-21-22-27-30-34-39-44(46)48-42(36-31-13-10-6-2)37-32-28-25-23-24-26-29-33-38-43(45)47-40-41(8-4)35-11-7-3/h15-16,18-19,41-42H,5-14,17,20-40H2,1-4H3
InChIKeyKOJBBXQLNBAYMZ-UHFFFAOYSA-N
MW675.14 g/mol
LogP14.34
Rot. Bonds37

About 2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate

2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate (PubChem CID 53427349) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is 2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate.

Molecular Properties

Compound Name2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate
PubChem CID53427349
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Name2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C44H82O4/c1-5-9-12-14-15-16-17-18-19-20-21-22-27-30-34-39-44(46)48-42(36-31-13-10-6-2)37-32-28-25-23-24-26-29-33-38-43(45)47-40-41(8-4)35-11-7-3/h15-16,18-19,41-42H,5-14,17,20-40H2,1-4H3
InChIKeyKOJBBXQLNBAYMZ-UHFFFAOYSA-N
XLogP14.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 12-octadeca-9,12-dienoyloxyoctadecanoate?
The IUPAC name of 2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate (CID 53427349) is 2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate.
What is the SMILES notation for 2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate?
The canonical SMILES for 2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate is CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate?
The InChIKey is KOJBBXQLNBAYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O4/c1-5-9-12-14-15-16-17-18-19-20-21-22-27-30-34-39-44(46)48-42(36-31-13-10-6-2)37-32-28-25-23-24-26-29-33-38-43(45)47-40-41(8-4)35-11-7-3/h15-16,18-19,41-42H,5-14,17,20-40H2,1-4H3.
What are the key properties of 2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate?
2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate has a molecular weight of 675.14 g/mol, XLogP of 14.34, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate is sourced from PubChem (CID 53427349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).