(3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate

C41H74O6 — CID 132993262

IUPAC(3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate
SMILESCCCCCCCCCCC=CCC=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O6/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-34-40(43)46-37-38(36-45-39(42)33-6-3)47-41(44)35-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h22-23,27,29,38H,4-21,24-26,28,30-37H2,1-3H3
InChIKeyGUKFMTQRQBETIA-UHFFFAOYSA-N
MW663.04 g/mol
LogP12.08
Rot. Bonds35

About (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate

(3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate (PubChem CID 132993262) has the molecular formula C41H74O6 and a molecular weight of 663.04 g/mol. Its IUPAC name is (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate.

Molecular Properties

Compound Name(3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate
PubChem CID132993262
Molecular FormulaC41H74O6
Molecular Weight663.04 g/mol
Exact Mass662.55
IUPAC Name(3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate
SMILESCCCCCCCCCCC=CCC=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O6/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-34-40(43)46-37-38(36-45-39(42)33-6-3)47-41(44)35-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h22-23,27,29,38H,4-21,24-26,28,30-37H2,1-3H3
InChIKeyGUKFMTQRQBETIA-UHFFFAOYSA-N
XLogP12.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 512.08
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

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate
CID 134723341
[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CID 131753874
[(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
CID 131765071
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131762952
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 131765231
[1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 146265575
[3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (Z)-docos-11-enoate
CID 138156447
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] docosanoate
CID 131757691
1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CID 131760896
2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate
CID 138219417
[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate
CID 138139321
[(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CID 131761264

Frequently Asked Questions

What is the IUPAC name of (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate?
The IUPAC name of (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate (CID 132993262) is (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate.
What is the SMILES notation for (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate?
The canonical SMILES for (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate is CCCCCCCCCCC=CCC=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate?
The InChIKey is GUKFMTQRQBETIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O6/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-34-40(43)46-37-38(36-45-39(42)33-6-3)47-41(44)35-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h22-23,27,29,38H,4-21,24-26,28,30-37H2,1-3H3.
What are the key properties of (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate?
(3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate has a molecular weight of 663.04 g/mol, XLogP of 12.08, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butanoyloxy-2-hexadecanoyloxypropyl) octadeca-4,7-dienoate is sourced from PubChem (CID 132993262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).