[(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate

C43H82O6 — CID 131778454

IUPAC[(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C43H82O6/c1-5-7-9-11-13-14-15-16-17-18-19-23-28-32-36-43(46)49-40(37-47-41(44)34-30-26-21-12-10-8-6-2)38-48-42(45)35-31-27-24-20-22-25-29-33-39(3)4/h39-40H,5-38H2,1-4H3/t40-/m0/s1
InChIKeyPNBJZYAHYMWKQW-FAIXQHPJSA-N
MW695.12 g/mol
LogP13.16
Rot. Bonds38

About [(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate

[(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate (PubChem CID 131778454) has the molecular formula C43H82O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate
PubChem CID131778454
Molecular FormulaC43H82O6
Molecular Weight695.12 g/mol
Exact Mass694.61
IUPAC Name[(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C43H82O6/c1-5-7-9-11-13-14-15-16-17-18-19-23-28-32-36-43(46)49-40(37-47-41(44)34-30-26-21-12-10-8-6-2)38-48-42(45)35-31-27-24-20-22-25-29-33-39(3)4/h39-40H,5-38H2,1-4H3/t40-/m0/s1
InChIKeyPNBJZYAHYMWKQW-FAIXQHPJSA-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)-2,3-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 [(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate (CID 131778454) is [(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate?
The InChIKey is PNBJZYAHYMWKQW-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H82O6/c1-5-7-9-11-13-14-15-16-17-18-19-23-28-32-36-43(46)49-40(37-47-41(44)34-30-26-21-12-10-8-6-2)38-48-42(45)35-31-27-24-20-22-25-29-33-39(3)4/h39-40H,5-38H2,1-4H3/t40-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate?
[(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate 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)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate is sourced from PubChem (CID 131778454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).