1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C25H40O6 — CID 21159744

IUPAC1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC(C)=O
InChIInChI=1S/C25H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-24(20-29-22(2)26)21-30-23(3)27/h5-6,8-9,11-12,24H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyKCUFGMLEGCVQBD-AGRJPVHOSA-N
MW436.59 g/mol
LogP5.61
Rot. Bonds18

About 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 21159744) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID21159744
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC(C)=O
InChIInChI=1S/C25H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-24(20-29-22(2)26)21-30-23(3)27/h5-6,8-9,11-12,24H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyKCUFGMLEGCVQBD-AGRJPVHOSA-N
XLogP5.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 21159744) is 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC(C)=O.
What is the InChIKey of 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is KCUFGMLEGCVQBD-AGRJPVHOSA-N. The full InChI is InChI=1S/C25H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-24(20-29-22(2)26)21-30-23(3)27/h5-6,8-9,11-12,24H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-.
What are the key properties of 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 436.59 g/mol, XLogP of 5.61, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyloxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 21159744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).