propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate

C36H72O6 — CID 87586362

IUPACpropane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
SMILESCC(O)CO.CCCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C33H64O4.C3H8O2/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-33(35)37-31(3)30-36-32(34)28-26-24-22-20-18-15-13-11-9-7-5-2;1-3(5)2-4/h31H,4-30H2,1-3H3;3-5H,2H2,1H3
InChIKeyVAPKBXMZCJFZJN-UHFFFAOYSA-N
MW600.97 g/mol
LogP10.00
Rot. Bonds30

About propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate

propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate (PubChem CID 87586362) has the molecular formula C36H72O6 and a molecular weight of 600.97 g/mol. Its IUPAC name is propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate.

Molecular Properties

Compound Namepropane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
PubChem CID87586362
Molecular FormulaC36H72O6
Molecular Weight600.97 g/mol
Exact Mass600.53
IUPAC Namepropane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
SMILESCC(O)CO.CCCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C33H64O4.C3H8O2/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-33(35)37-31(3)30-36-32(34)28-26-24-22-20-18-15-13-11-9-7-5-2;1-3(5)2-4/h31H,4-30H2,1-3H3;3-5H,2H2,1H3
InChIKeyVAPKBXMZCJFZJN-UHFFFAOYSA-N
XLogP10.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
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 propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate?
The IUPAC name of propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate (CID 87586362) is propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate.
What is the SMILES notation for propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate?
The canonical SMILES for propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate is CC(O)CO.CCCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC.
What is the InChIKey of propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate?
The InChIKey is VAPKBXMZCJFZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4.C3H8O2/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-33(35)37-31(3)30-36-32(34)28-26-24-22-20-18-15-13-11-9-7-5-2;1-3(5)2-4/h31H,4-30H2,1-3H3;3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate?
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate has a molecular weight of 600.97 g/mol, XLogP of 10.00, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate is sourced from PubChem (CID 87586362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).