[(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate

C43H82O6 — CID 131779325

IUPAC[(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C43H82O6/c1-5-8-10-12-14-15-16-17-18-23-27-31-35-42(45)48-38-40(37-47-41(44)34-30-26-21-13-11-9-6-2)49-43(46)36-32-28-24-20-19-22-25-29-33-39(4)7-3/h39-40H,5-38H2,1-4H3/t39?,40-/m0/s1
InChIKeyABZWMRPSXCVHTB-YFCYKHDGSA-N
MW695.12 g/mol
LogP13.16
Rot. Bonds38

About [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate

[(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate (PubChem CID 131779325) has the molecular formula C43H82O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate.

Molecular Properties

Compound Name[(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate
PubChem CID131779325
Molecular FormulaC43H82O6
Molecular Weight695.12 g/mol
Exact Mass694.61
IUPAC Name[(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C43H82O6/c1-5-8-10-12-14-15-16-17-18-23-27-31-35-42(45)48-38-40(37-47-41(44)34-30-26-21-13-11-9-6-2)49-43(46)36-32-28-24-20-19-22-25-29-33-39(4)7-3/h39-40H,5-38H2,1-4H3/t39?,40-/m0/s1
InChIKeyABZWMRPSXCVHTB-YFCYKHDGSA-N
XLogP13.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 513.16
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
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate?
The IUPAC name of [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate (CID 131779325) is [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate.
What is the SMILES notation for [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate?
The canonical SMILES for [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate?
The InChIKey is ABZWMRPSXCVHTB-YFCYKHDGSA-N. The full InChI is InChI=1S/C43H82O6/c1-5-8-10-12-14-15-16-17-18-23-27-31-35-42(45)48-38-40(37-47-41(44)34-30-26-21-13-11-9-6-2)49-43(46)36-32-28-24-20-19-22-25-29-33-39(4)7-3/h39-40H,5-38H2,1-4H3/t39?,40-/m0/s1.
What are the key properties of [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate?
[(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate has a molecular weight of 695.12 g/mol, XLogP of 13.16, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate is sourced from PubChem (CID 131779325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).