1,3-di(propanoyloxy)propan-2-yl tetradecanoate

C23H42O6 — CID 87248949

IUPAC1,3-di(propanoyloxy)propan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(COC(=O)CC)COC(=O)CC
InChIInChI=1S/C23H42O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20(18-27-21(24)5-2)19-28-22(25)6-3/h20H,4-19H2,1-3H3
InChIKeyWYMOARYBKCSHQH-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.51
Rot. Bonds19

About 1,3-di(propanoyloxy)propan-2-yl tetradecanoate

1,3-di(propanoyloxy)propan-2-yl tetradecanoate (PubChem CID 87248949) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 1,3-di(propanoyloxy)propan-2-yl tetradecanoate.

Molecular Properties

Compound Name1,3-di(propanoyloxy)propan-2-yl tetradecanoate
PubChem CID87248949
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name1,3-di(propanoyloxy)propan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(COC(=O)CC)COC(=O)CC
InChIInChI=1S/C23H42O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20(18-27-21(24)5-2)19-28-22(25)6-3/h20H,4-19H2,1-3H3
InChIKeyWYMOARYBKCSHQH-UHFFFAOYSA-N
XLogP5.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.51
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

1,3-di(propanoyloxy)propan-2-yl decanoate
CID 87100213
2,3-di(propanoyloxy)propyl decanoate
CID 87100214
[(2S)-1-heptadecanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808878
(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165222127
(2-docosanoyloxy-3-nonadecanoyloxypropyl) dotriacontanoate
CID 165319979
(2-nonadecanoyloxy-3-octadecanoyloxypropyl) pentatriacontanoate
CID 165300955
[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
CID 146171230
[(2R)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] henicosanoate
CID 131773792
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
CID 131806215
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] docosanoate
CID 56937485
[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate
CID 131772639
[(2R)-1-dodecanoyloxy-3-octanoyloxypropan-2-yl] pentadecanoate
CID 131803522

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propanoyloxy)propan-2-yl tetradecanoate?
The IUPAC name of 1,3-di(propanoyloxy)propan-2-yl tetradecanoate (CID 87248949) is 1,3-di(propanoyloxy)propan-2-yl tetradecanoate.
What is the SMILES notation for 1,3-di(propanoyloxy)propan-2-yl tetradecanoate?
The canonical SMILES for 1,3-di(propanoyloxy)propan-2-yl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(COC(=O)CC)COC(=O)CC.
What is the InChIKey of 1,3-di(propanoyloxy)propan-2-yl tetradecanoate?
The InChIKey is WYMOARYBKCSHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20(18-27-21(24)5-2)19-28-22(25)6-3/h20H,4-19H2,1-3H3.
What are the key properties of 1,3-di(propanoyloxy)propan-2-yl tetradecanoate?
1,3-di(propanoyloxy)propan-2-yl tetradecanoate has a molecular weight of 414.58 g/mol, XLogP of 5.51, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propanoyloxy)propan-2-yl tetradecanoate is sourced from PubChem (CID 87248949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).