2-nonadecanoyloxypropyl nonadecanoate

C41H80O4 — CID 13161520

IUPAC2-nonadecanoyloxypropyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(42)44-38-39(3)45-41(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-38H2,1-3H3
InChIKeyZKUYGRWWHHKPJL-UHFFFAOYSA-N
MW637.09 g/mol
LogP13.76
Rot. Bonds37

About 2-nonadecanoyloxypropyl nonadecanoate

2-nonadecanoyloxypropyl nonadecanoate (PubChem CID 13161520) has the molecular formula C41H80O4 and a molecular weight of 637.09 g/mol. Its IUPAC name is 2-nonadecanoyloxypropyl nonadecanoate.

Molecular Properties

Compound Name2-nonadecanoyloxypropyl nonadecanoate
PubChem CID13161520
Molecular FormulaC41H80O4
Molecular Weight637.09 g/mol
Exact Mass636.61
IUPAC Name2-nonadecanoyloxypropyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(42)44-38-39(3)45-41(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-38H2,1-3H3
InChIKeyZKUYGRWWHHKPJL-UHFFFAOYSA-N
XLogP13.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 513.76
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-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
[(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-nonadecanoyloxypropyl nonadecanoate?
The IUPAC name of 2-nonadecanoyloxypropyl nonadecanoate (CID 13161520) is 2-nonadecanoyloxypropyl nonadecanoate.
What is the SMILES notation for 2-nonadecanoyloxypropyl nonadecanoate?
The canonical SMILES for 2-nonadecanoyloxypropyl nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-nonadecanoyloxypropyl nonadecanoate?
The InChIKey is ZKUYGRWWHHKPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(42)44-38-39(3)45-41(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-38H2,1-3H3.
What are the key properties of 2-nonadecanoyloxypropyl nonadecanoate?
2-nonadecanoyloxypropyl nonadecanoate has a molecular weight of 637.09 g/mol, XLogP of 13.76, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonadecanoyloxypropyl nonadecanoate is sourced from PubChem (CID 13161520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).