2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate

C25H42O6 — CID 71587180

IUPAC2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C25H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h8-9,11-12,24H,4-7,10,13-21H2,1-3H3/b9-8-,12-11-
InChIKeyBVIPVQLDRBBSFA-MURFETPASA-N
MW438.61 g/mol
LogP5.84
Rot. Bonds19

About 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate

2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 71587180) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID71587180
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C25H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h8-9,11-12,24H,4-7,10,13-21H2,1-3H3/b9-8-,12-11-
InChIKeyBVIPVQLDRBBSFA-MURFETPASA-N
XLogP5.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.84
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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Related Compounds

[(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100936151
(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate
CID 11621640
[3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate
CID 91869844
[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate
CID 131758194
[2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
CID 165293370
[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 165277141
[2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
CID 165327100
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate
CID 165233875
[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 165234132
[(2S)-3-hexadecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] icosanoate
CID 131755393
[3-[(Z)-hexadec-9-enoyl]oxy-2-icosanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
CID 165281012
[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate
CID 165260470

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate (CID 71587180) is 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is BVIPVQLDRBBSFA-MURFETPASA-N. The full InChI is InChI=1S/C25H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h8-9,11-12,24H,4-7,10,13-21H2,1-3H3/b9-8-,12-11-.
What are the key properties of 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 438.61 g/mol, XLogP of 5.84, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 71587180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).