1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate

C38H66O4 — CID 141440294

IUPAC1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C38H66O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39)41-36(3)42-38(40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,36H,4-11,16-17,22-35H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyDROGZIXCEMFKFF-QYCRHRGJSA-N
MW586.94 g/mol
LogP12.05
Rot. Bonds30

About 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate

1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 141440294) has the molecular formula C38H66O4 and a molecular weight of 586.94 g/mol. Its IUPAC name is 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID141440294
Molecular FormulaC38H66O4
Molecular Weight586.94 g/mol
Exact Mass586.50
IUPAC Name1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C38H66O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39)41-36(3)42-38(40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,36H,4-11,16-17,22-35H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyDROGZIXCEMFKFF-QYCRHRGJSA-N
XLogP12.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.94
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
1-methoxyethyl icosa-5,8,11,14-tetraenoate
CID 173105709
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134726557
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134728858
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134734518
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate
CID 134388270

Frequently Asked Questions

What is the IUPAC name of 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 141440294) is 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DROGZIXCEMFKFF-QYCRHRGJSA-N. The full InChI is InChI=1S/C38H66O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39)41-36(3)42-38(40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,36H,4-11,16-17,22-35H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate?
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 586.94 g/mol, XLogP of 12.05, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 141440294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).