[(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate

C40H76O6 — CID 131778247

IUPAC[(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C40H76O6/c1-5-7-9-11-13-15-21-25-29-33-40(43)46-37(34-44-38(41)31-27-23-18-12-10-8-6-2)35-45-39(42)32-28-24-20-17-14-16-19-22-26-30-36(3)4/h36-37H,5-35H2,1-4H3/t37-/m0/s1
InChIKeyOSVHTAMCDMHFGM-QNGWXLTQSA-N
MW653.04 g/mol
LogP11.99
Rot. Bonds35

About [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate

[(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate (PubChem CID 131778247) has the molecular formula C40H76O6 and a molecular weight of 653.04 g/mol. Its IUPAC name is [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate
PubChem CID131778247
Molecular FormulaC40H76O6
Molecular Weight653.04 g/mol
Exact Mass652.56
IUPAC Name[(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C40H76O6/c1-5-7-9-11-13-15-21-25-29-33-40(43)46-37(34-44-38(41)31-27-23-18-12-10-8-6-2)35-45-39(42)32-28-24-20-17-14-16-19-22-26-30-36(3)4/h36-37H,5-35H2,1-4H3/t37-/m0/s1
InChIKeyOSVHTAMCDMHFGM-QNGWXLTQSA-N
XLogP11.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.04
LogP ≤ 511.99
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

Tricaprylin
CID 10850
Tricaprin
CID 69310
Triheptanoin
CID 69286
Tripalmitin
CID 11147
Trimyristin
CID 11148
Tristearin
CID 11146
Glyceryl Tribehenate
CID 62726
Trilaurin
CID 10851
Diisodecyl Adipate
CID 33733
Triarachidin
CID 522017
Diisononyl Adipate
CID 6427097
Propylene Glycol Dipelargonate
CID 38855

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate?
The IUPAC name of [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate (CID 131778247) is [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate.
What is the SMILES notation for [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate?
The canonical SMILES for [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate is CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate?
The InChIKey is OSVHTAMCDMHFGM-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H76O6/c1-5-7-9-11-13-15-21-25-29-33-40(43)46-37(34-44-38(41)31-27-23-18-12-10-8-6-2)35-45-39(42)32-28-24-20-17-14-16-19-22-26-30-36(3)4/h36-37H,5-35H2,1-4H3/t37-/m0/s1.
What are the key properties of [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate?
[(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate has a molecular weight of 653.04 g/mol, XLogP of 11.99, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate is sourced from PubChem (CID 131778247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).