[(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate

C42H80O6 — CID 131803090

IUPAC[(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC
InChIInChI=1S/C42H80O6/c1-5-8-10-12-14-17-22-25-29-33-40(43)46-36-39(48-42(45)35-31-27-20-13-11-9-6-2)37-47-41(44)34-30-26-23-19-16-15-18-21-24-28-32-38(4)7-3/h38-39H,5-37H2,1-4H3/t38?,39-/m0/s1
InChIKeyPBZMYKRPZYCWSZ-RVFUZGKFSA-N
MW681.10 g/mol
LogP12.77
Rot. Bonds37

About [(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate

[(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate (PubChem CID 131803090) has the molecular formula C42H80O6 and a molecular weight of 681.10 g/mol. Its IUPAC name is [(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate
PubChem CID131803090
Molecular FormulaC42H80O6
Molecular Weight681.10 g/mol
Exact Mass680.60
IUPAC Name[(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC
InChIInChI=1S/C42H80O6/c1-5-8-10-12-14-17-22-25-29-33-40(43)46-36-39(48-42(45)35-31-27-20-13-11-9-6-2)37-47-41(44)34-30-26-23-19-16-15-18-21-24-28-32-38(4)7-3/h38-39H,5-37H2,1-4H3/t38?,39-/m0/s1
InChIKeyPBZMYKRPZYCWSZ-RVFUZGKFSA-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-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)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate?
The IUPAC name of [(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate (CID 131803090) is [(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate.
What is the SMILES notation for [(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate?
The canonical SMILES for [(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate is CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate?
The InChIKey is PBZMYKRPZYCWSZ-RVFUZGKFSA-N. The full InChI is InChI=1S/C42H80O6/c1-5-8-10-12-14-17-22-25-29-33-40(43)46-36-39(48-42(45)35-31-27-20-13-11-9-6-2)37-47-41(44)34-30-26-23-19-16-15-18-21-24-28-32-38(4)7-3/h38-39H,5-37H2,1-4H3/t38?,39-/m0/s1.
What are the key properties of [(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate?
[(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate 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 [(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate is sourced from PubChem (CID 131803090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).