[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate

C41H78O6 — CID 131807367

IUPAC[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C41H78O6/c1-4-7-10-13-15-17-19-20-22-24-26-29-31-34-40(43)46-37-38(47-41(44)35-32-27-12-9-6-3)36-45-39(42)33-30-28-25-23-21-18-16-14-11-8-5-2/h38H,4-37H2,1-3H3/t38-/m0/s1
InChIKeyWIWJFHUMTUWCDV-LHEWISCISA-N
MW667.07 g/mol
LogP12.53
Rot. Bonds37

About [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate

[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate (PubChem CID 131807367) has the molecular formula C41H78O6 and a molecular weight of 667.07 g/mol. Its IUPAC name is [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
PubChem CID131807367
Molecular FormulaC41H78O6
Molecular Weight667.07 g/mol
Exact Mass666.58
IUPAC Name[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C41H78O6/c1-4-7-10-13-15-17-19-20-22-24-26-29-31-34-40(43)46-37-38(47-41(44)35-32-27-12-9-6-3)36-45-39(42)33-30-28-25-23-21-18-16-14-11-8-5-2/h38H,4-37H2,1-3H3/t38-/m0/s1
InChIKeyWIWJFHUMTUWCDV-LHEWISCISA-N
XLogP12.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.07
LogP ≤ 512.53
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 [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate (CID 131807367) is [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate?
The InChIKey is WIWJFHUMTUWCDV-LHEWISCISA-N. The full InChI is InChI=1S/C41H78O6/c1-4-7-10-13-15-17-19-20-22-24-26-29-31-34-40(43)46-37-38(47-41(44)35-32-27-12-9-6-3)36-45-39(42)33-30-28-25-23-21-18-16-14-11-8-5-2/h38H,4-37H2,1-3H3/t38-/m0/s1.
What are the key properties of [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate?
[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate has a molecular weight of 667.07 g/mol, XLogP of 12.53, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 131807367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).