[2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate

C46H89NO7 — CID 143880290

IUPAC[2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCNC(=O)OCC(C)(C)OCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO7/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(48)51-39-42(35-37-47-45(50)52-40-46(5,6)53-38-36-41(3)4)54-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3,(H,47,50)
InChIKeyQOMMAXAHBUZYHB-UHFFFAOYSA-N
MW768.22 g/mol
LogP13.36
Rot. Bonds40

About [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate

[2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate (PubChem CID 143880290) has the molecular formula C46H89NO7 and a molecular weight of 768.22 g/mol. Its IUPAC name is [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate
PubChem CID143880290
Molecular FormulaC46H89NO7
Molecular Weight768.22 g/mol
Exact Mass767.66
IUPAC Name[2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCNC(=O)OCC(C)(C)OCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO7/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(48)51-39-42(35-37-47-45(50)52-40-46(5,6)53-38-36-41(3)4)54-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3,(H,47,50)
InChIKeyQOMMAXAHBUZYHB-UHFFFAOYSA-N
XLogP13.36
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.22
LogP ≤ 513.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate
CID 91295389
[(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
CID 131775163
[(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate
CID 131807189
[(2S)-2-(18-methylnonadecanoyloxy)-3-tetradecanoyloxypropyl] henicosanoate
CID 131808618
[(2R)-1-decanoyloxy-3-octadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817099
[(2S)-1-(13-methyltetradecanoyloxy)-3-pentadecanoyloxypropan-2-yl] hexadecanoate
CID 131810137
[(2S)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 19-methylicosanoate
CID 131811144
[(2S)-3-decanoyloxy-2-pentadecanoyloxypropyl] 22-methyltricosanoate
CID 131779019
[(2S)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 131806767
[(2S)-2,3-bis(16-methylheptadecanoyloxy)propyl] nonadecanoate
CID 131818551
[(2R)-1-(17-methyloctadecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltricosanoate
CID 131770679
[(2R)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate
CID 131807860

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate?
The IUPAC name of [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate (CID 143880290) is [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate.
What is the SMILES notation for [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate?
The canonical SMILES for [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CCNC(=O)OCC(C)(C)OCCC(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate?
The InChIKey is QOMMAXAHBUZYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO7/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(48)51-39-42(35-37-47-45(50)52-40-46(5,6)53-38-36-41(3)4)54-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3,(H,47,50).
What are the key properties of [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate?
[2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate has a molecular weight of 768.22 g/mol, XLogP of 13.36, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate is sourced from PubChem (CID 143880290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).