2-pentadecanoyloxypropyl pentadecanoate

C33H64O4 — CID 13161518

IUPAC2-pentadecanoyloxypropyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C33H64O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30-31(3)37-33(35)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31H,4-30H2,1-3H3
InChIKeyFVIRIQRNWHDRBR-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.64
Rot. Bonds29

About 2-pentadecanoyloxypropyl pentadecanoate

2-pentadecanoyloxypropyl pentadecanoate (PubChem CID 13161518) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is 2-pentadecanoyloxypropyl pentadecanoate.

Molecular Properties

Compound Name2-pentadecanoyloxypropyl pentadecanoate
PubChem CID13161518
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name2-pentadecanoyloxypropyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C33H64O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30-31(3)37-33(35)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31H,4-30H2,1-3H3
InChIKeyFVIRIQRNWHDRBR-UHFFFAOYSA-N
XLogP10.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.64
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

2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903

Frequently Asked Questions

What is the IUPAC name of 2-pentadecanoyloxypropyl pentadecanoate?
The IUPAC name of 2-pentadecanoyloxypropyl pentadecanoate (CID 13161518) is 2-pentadecanoyloxypropyl pentadecanoate.
What is the SMILES notation for 2-pentadecanoyloxypropyl pentadecanoate?
The canonical SMILES for 2-pentadecanoyloxypropyl pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-pentadecanoyloxypropyl pentadecanoate?
The InChIKey is FVIRIQRNWHDRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30-31(3)37-33(35)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31H,4-30H2,1-3H3.
What are the key properties of 2-pentadecanoyloxypropyl pentadecanoate?
2-pentadecanoyloxypropyl pentadecanoate has a molecular weight of 524.87 g/mol, XLogP of 10.64, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecanoyloxypropyl pentadecanoate is sourced from PubChem (CID 13161518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).