(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate

C46H88O6 — CID 138163247

IUPAC(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C46H88O6/c1-4-7-10-13-16-19-21-22-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-20-17-14-11-8-5-2/h43H,4-42H2,1-3H3
InChIKeyGRDFHXRXACRWNE-UHFFFAOYSA-N
MW737.20 g/mol
LogP14.48
Rot. Bonds42

About (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate

(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate (PubChem CID 138163247) has the molecular formula C46H88O6 and a molecular weight of 737.20 g/mol. Its IUPAC name is (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate.

Molecular Properties

Compound Name(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
PubChem CID138163247
Molecular FormulaC46H88O6
Molecular Weight737.20 g/mol
Exact Mass736.66
IUPAC Name(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C46H88O6/c1-4-7-10-13-16-19-21-22-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-20-17-14-11-8-5-2/h43H,4-42H2,1-3H3
InChIKeyGRDFHXRXACRWNE-UHFFFAOYSA-N
XLogP14.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.20
LogP ≤ 514.48
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 (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate?
The IUPAC name of (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate (CID 138163247) is (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate.
What is the SMILES notation for (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate?
The canonical SMILES for (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate?
The InChIKey is GRDFHXRXACRWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88O6/c1-4-7-10-13-16-19-21-22-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-20-17-14-11-8-5-2/h43H,4-42H2,1-3H3.
What are the key properties of (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate?
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate has a molecular weight of 737.20 g/mol, XLogP of 14.48, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate is sourced from PubChem (CID 138163247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).