[(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate

C42H80O6 — CID 131807860

IUPAC[(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C42H80O6/c1-5-7-9-11-13-14-15-18-22-26-30-34-41(44)47-37-39(36-46-40(43)33-29-25-20-12-10-8-6-2)48-42(45)35-31-27-23-19-16-17-21-24-28-32-38(3)4/h38-39H,5-37H2,1-4H3/t39-/m1/s1
InChIKeyOOBLMHDTQFLVNO-LDLOPFEMSA-N
MW681.10 g/mol
LogP12.77
Rot. Bonds37

About [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate

[(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate (PubChem CID 131807860) has the molecular formula C42H80O6 and a molecular weight of 681.10 g/mol. Its IUPAC name is [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate
PubChem CID131807860
Molecular FormulaC42H80O6
Molecular Weight681.10 g/mol
Exact Mass680.60
IUPAC Name[(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C42H80O6/c1-5-7-9-11-13-14-15-18-22-26-30-34-41(44)47-37-39(36-46-40(43)33-29-25-20-12-10-8-6-2)48-42(45)35-31-27-23-19-16-17-21-24-28-32-38(3)4/h38-39H,5-37H2,1-4H3/t39-/m1/s1
InChIKeyOOBLMHDTQFLVNO-LDLOPFEMSA-N
XLogP12.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 512.77
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

[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate?
The IUPAC name of [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate (CID 131807860) is [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate.
What is the SMILES notation for [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate?
The canonical SMILES for [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate?
The InChIKey is OOBLMHDTQFLVNO-LDLOPFEMSA-N. The full InChI is InChI=1S/C42H80O6/c1-5-7-9-11-13-14-15-18-22-26-30-34-41(44)47-37-39(36-46-40(43)33-29-25-20-12-10-8-6-2)48-42(45)35-31-27-23-19-16-17-21-24-28-32-38(3)4/h38-39H,5-37H2,1-4H3/t39-/m1/s1.
What are the key properties of [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate?
[(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate has a molecular weight of 681.10 g/mol, XLogP of 12.77, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate is sourced from PubChem (CID 131807860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).