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

C43H82O6 — CID 87173362

IUPAC1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C43H82O6/c1-4-7-10-13-16-19-20-21-22-25-28-31-34-37-43(46)49-40(38-47-41(44)35-32-29-26-23-17-14-11-8-5-2)39-48-42(45)36-33-30-27-24-18-15-12-9-6-3/h40H,4-39H2,1-3H3
InChIKeyMCELKWUXVWSVKW-UHFFFAOYSA-N
MW695.12 g/mol
LogP13.31
Rot. Bonds39

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

1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate (PubChem CID 87173362) has the molecular formula C43H82O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is 1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate.

Molecular Properties

Compound Name1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate
PubChem CID87173362
Molecular FormulaC43H82O6
Molecular Weight695.12 g/mol
Exact Mass694.61
IUPAC Name1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C43H82O6/c1-4-7-10-13-16-19-20-21-22-25-28-31-34-37-43(46)49-40(38-47-41(44)35-32-29-26-23-17-14-11-8-5-2)39-48-42(45)36-33-30-27-24-18-15-12-9-6-3/h40H,4-39H2,1-3H3
InChIKeyMCELKWUXVWSVKW-UHFFFAOYSA-N
XLogP13.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 513.31
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 1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate?
The IUPAC name of 1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate (CID 87173362) is 1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate.
What is the SMILES notation for 1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate?
The canonical SMILES for 1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC.
What is the InChIKey of 1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate?
The InChIKey is MCELKWUXVWSVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O6/c1-4-7-10-13-16-19-20-21-22-25-28-31-34-37-43(46)49-40(38-47-41(44)35-32-29-26-23-17-14-11-8-5-2)39-48-42(45)36-33-30-27-24-18-15-12-9-6-3/h40H,4-39H2,1-3H3.
What are the key properties of 1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate?
1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate has a molecular weight of 695.12 g/mol, XLogP of 13.31, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate is sourced from PubChem (CID 87173362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).