1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate

C25H44O6 — CID 6536847

IUPAC1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(C)=O)COC(C)=O
InChIInChI=1S/C25H44O6/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/h11-12,24H,4-10,13-21H2,1-3H3/b12-11+
InChIKeyDAYZEZNVBPBOQL-VAWYXSNFSA-N
MW440.62 g/mol
LogP6.06
Rot. Bonds20

About 1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate

1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate (PubChem CID 6536847) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is 1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate.

Molecular Properties

Compound Name1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate
PubChem CID6536847
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(C)=O)COC(C)=O
InChIInChI=1S/C25H44O6/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/h11-12,24H,4-10,13-21H2,1-3H3/b12-11+
InChIKeyDAYZEZNVBPBOQL-VAWYXSNFSA-N
XLogP6.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.06
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-hydroxypropan-2-yl) (Z)-docos-13-enoate
CID 138171413
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate
CID 138242458
(3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate
CID 158639479
[2-[(Z)-hexadec-7-enoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate
CID 138189565
[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate
CID 165235292
[(2R)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate
CID 56936439
[2-docosanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] docosanoate
CID 138212427
[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 138137649
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165183365
[(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate
CID 134786103
[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 165273671

Frequently Asked Questions

What is the IUPAC name of 1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate?
The IUPAC name of 1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate (CID 6536847) is 1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate.
What is the SMILES notation for 1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate?
The canonical SMILES for 1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(C)=O)COC(C)=O.
What is the InChIKey of 1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate?
The InChIKey is DAYZEZNVBPBOQL-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H44O6/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/h11-12,24H,4-10,13-21H2,1-3H3/b12-11+.
What are the key properties of 1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate?
1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate has a molecular weight of 440.62 g/mol, XLogP of 6.06, 20 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 (E)-octadec-9-enoate is sourced from PubChem (CID 6536847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).