[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate

C46H88O6 — CID 131803993

IUPAC[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C46H88O6/c1-7-42(6)34-28-22-17-19-24-30-36-45(48)51-39-43(38-50-44(47)35-29-23-18-16-21-27-33-41(4)5)52-46(49)37-31-25-15-13-11-9-8-10-12-14-20-26-32-40(2)3/h40-43H,7-39H2,1-6H3/t42?,43-/m0/s1
InChIKeyFRROEJWZLAHJCN-ZZLFMUNJSA-N
MW737.20 g/mol
LogP14.05
Rot. Bonds39

About [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate

[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate (PubChem CID 131803993) has the molecular formula C46H88O6 and a molecular weight of 737.20 g/mol. Its IUPAC name is [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate
PubChem CID131803993
Molecular FormulaC46H88O6
Molecular Weight737.20 g/mol
Exact Mass736.66
IUPAC Name[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C46H88O6/c1-7-42(6)34-28-22-17-19-24-30-36-45(48)51-39-43(38-50-44(47)35-29-23-18-16-21-27-33-41(4)5)52-46(49)37-31-25-15-13-11-9-8-10-12-14-20-26-32-40(2)3/h40-43H,7-39H2,1-6H3/t42?,43-/m0/s1
InChIKeyFRROEJWZLAHJCN-ZZLFMUNJSA-N
XLogP14.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.20
LogP ≤ 514.05
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)-3-(14-methylhexadecanoyloxy)-2-(15-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816813
[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 20-methylhenicosanoate
CID 131805739
[(2R)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131807265
[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131807476
[(2S)-1-(10-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propan-2-yl] 18-methylicosanoate
CID 131817234
[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131813838
[(2R)-1-(11-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807078
[(2R)-3-(14-methylhexadecanoyloxy)-2-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
CID 131815297
[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
CID 131806584
[(2R)-3-(20-methylhenicosanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 22-methyltricosanoate
CID 131775852
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811547
[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813977

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate?
The IUPAC name of [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate (CID 131803993) is [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate.
What is the SMILES notation for [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate?
The canonical SMILES for [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate?
The InChIKey is FRROEJWZLAHJCN-ZZLFMUNJSA-N. The full InChI is InChI=1S/C46H88O6/c1-7-42(6)34-28-22-17-19-24-30-36-45(48)51-39-43(38-50-44(47)35-29-23-18-16-21-27-33-41(4)5)52-46(49)37-31-25-15-13-11-9-8-10-12-14-20-26-32-40(2)3/h40-43H,7-39H2,1-6H3/t42?,43-/m0/s1.
What are the key properties of [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate?
[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate has a molecular weight of 737.20 g/mol, XLogP of 14.05, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate is sourced from PubChem (CID 131803993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).