1,3-di(pentadecoxy)propan-2-yl hexadecanoate

C49H98O4 — CID 22082424

IUPAC1,3-di(pentadecoxy)propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H98O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(50)53-48(46-51-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-52-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h48H,4-47H2,1-3H3
InChIKeyDYHVHQYCFIZVJF-UHFFFAOYSA-N
MW751.32 g/mol
LogP16.60
Rot. Bonds47

About 1,3-di(pentadecoxy)propan-2-yl hexadecanoate

1,3-di(pentadecoxy)propan-2-yl hexadecanoate (PubChem CID 22082424) has the molecular formula C49H98O4 and a molecular weight of 751.32 g/mol. Its IUPAC name is 1,3-di(pentadecoxy)propan-2-yl hexadecanoate.

Molecular Properties

Compound Name1,3-di(pentadecoxy)propan-2-yl hexadecanoate
PubChem CID22082424
Molecular FormulaC49H98O4
Molecular Weight751.32 g/mol
Exact Mass750.75
IUPAC Name1,3-di(pentadecoxy)propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H98O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(50)53-48(46-51-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-52-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h48H,4-47H2,1-3H3
InChIKeyDYHVHQYCFIZVJF-UHFFFAOYSA-N
XLogP16.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.32
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate
CID 90789334
triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium
CID 154637094
[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
CID 131760534

Frequently Asked Questions

What is the IUPAC name of 1,3-di(pentadecoxy)propan-2-yl hexadecanoate?
The IUPAC name of 1,3-di(pentadecoxy)propan-2-yl hexadecanoate (CID 22082424) is 1,3-di(pentadecoxy)propan-2-yl hexadecanoate.
What is the SMILES notation for 1,3-di(pentadecoxy)propan-2-yl hexadecanoate?
The canonical SMILES for 1,3-di(pentadecoxy)propan-2-yl hexadecanoate is CCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1,3-di(pentadecoxy)propan-2-yl hexadecanoate?
The InChIKey is DYHVHQYCFIZVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(50)53-48(46-51-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-52-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h48H,4-47H2,1-3H3.
What are the key properties of 1,3-di(pentadecoxy)propan-2-yl hexadecanoate?
1,3-di(pentadecoxy)propan-2-yl hexadecanoate has a molecular weight of 751.32 g/mol, XLogP of 16.60, 47 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(pentadecoxy)propan-2-yl hexadecanoate is sourced from PubChem (CID 22082424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).