[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate

C50H96O6 — CID 131805461

IUPAC[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-5-8-10-12-14-16-18-19-20-21-22-23-25-26-28-33-37-41-48(51)54-44-47(45-55-49(52)42-38-34-31-30-32-36-40-46(4)7-3)56-50(53)43-39-35-29-27-24-17-15-13-11-9-6-2/h46-47H,5-45H2,1-4H3/t46?,47-/m1/s1
InChIKeyYRCHRGVIFUEQHZ-PRCKHXDNSA-N
MW793.31 g/mol
LogP15.89
Rot. Bonds45

About [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate

[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate (PubChem CID 131805461) has the molecular formula C50H96O6 and a molecular weight of 793.31 g/mol. Its IUPAC name is [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
PubChem CID131805461
Molecular FormulaC50H96O6
Molecular Weight793.31 g/mol
Exact Mass792.72
IUPAC Name[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-5-8-10-12-14-16-18-19-20-21-22-23-25-26-28-33-37-41-48(51)54-44-47(45-55-49(52)42-38-34-31-30-32-36-40-46(4)7-3)56-50(53)43-39-35-29-27-24-17-15-13-11-9-6-2/h46-47H,5-45H2,1-4H3/t46?,47-/m1/s1
InChIKeyYRCHRGVIFUEQHZ-PRCKHXDNSA-N
XLogP15.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.31
LogP ≤ 515.89
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-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897
[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813558

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate?
The IUPAC name of [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate (CID 131805461) is [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate.
What is the SMILES notation for [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate?
The canonical SMILES for [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate?
The InChIKey is YRCHRGVIFUEQHZ-PRCKHXDNSA-N. The full InChI is InChI=1S/C50H96O6/c1-5-8-10-12-14-16-18-19-20-21-22-23-25-26-28-33-37-41-48(51)54-44-47(45-55-49(52)42-38-34-31-30-32-36-40-46(4)7-3)56-50(53)43-39-35-29-27-24-17-15-13-11-9-6-2/h46-47H,5-45H2,1-4H3/t46?,47-/m1/s1.
What are the key properties of [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate?
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate has a molecular weight of 793.31 g/mol, XLogP of 15.89, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131805461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).