(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate

C70H136O6 — CID 165212006

IUPAC(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C70H136O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-45-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3
InChIKeyFURHNEHINCMBLQ-UHFFFAOYSA-N
MW1073.85 g/mol
LogP23.84
Rot. Bonds66

About (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate

(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate (PubChem CID 165212006) has the molecular formula C70H136O6 and a molecular weight of 1073.85 g/mol. Its IUPAC name is (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate.

Molecular Properties

Compound Name(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate
PubChem CID165212006
Molecular FormulaC70H136O6
Molecular Weight1073.85 g/mol
Exact Mass1073.03
IUPAC Name(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C70H136O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-45-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3
InChIKeyFURHNEHINCMBLQ-UHFFFAOYSA-N
XLogP23.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.85
LogP ≤ 523.84
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'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate?
The IUPAC name of (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate (CID 165212006) is (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate.
What is the SMILES notation for (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate?
The canonical SMILES for (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate?
The InChIKey is FURHNEHINCMBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H136O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-45-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3.
What are the key properties of (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate?
(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate has a molecular weight of 1073.85 g/mol, XLogP of 23.84, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate is sourced from PubChem (CID 165212006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).