octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate

C51H101NO6 — CID 167616345

IUPACoctadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCC(C)COCCOCC(C)NCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H101NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-57-50(53)39-37-38-48(3)46-55-44-45-56-47-49(4)52-41-40-51(54)58-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h48-49,52H,5-47H2,1-4H3
InChIKeyLUHPGWRSUYDHKI-UHFFFAOYSA-N
MW824.37 g/mol
LogP14.80
Rot. Bonds49

About octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate

octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate (PubChem CID 167616345) has the molecular formula C51H101NO6 and a molecular weight of 824.37 g/mol. Its IUPAC name is octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate.

Molecular Properties

Compound Nameoctadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate
PubChem CID167616345
Molecular FormulaC51H101NO6
Molecular Weight824.37 g/mol
Exact Mass823.76
IUPAC Nameoctadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCC(C)COCCOCC(C)NCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H101NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-57-50(53)39-37-38-48(3)46-55-44-45-56-47-49(4)52-41-40-51(54)58-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h48-49,52H,5-47H2,1-4H3
InChIKeyLUHPGWRSUYDHKI-UHFFFAOYSA-N
XLogP14.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.37
LogP ≤ 514.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 4-(propan-2-ylamino)butanoate
CID 61301912
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid
CID 157076376
nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
CID 121469477
dioctyl 4-methylicosanedioate
CID 87117346
diheptyl 3-methyldodecanedioate
CID 87115928
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
dipentyl 4-methylicosanedioate
CID 87117326
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylheptadecanedioate
CID 87117685
4-methyloctyl decanoate
CID 177339654

Frequently Asked Questions

What is the IUPAC name of octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate?
The IUPAC name of octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate (CID 167616345) is octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate.
What is the SMILES notation for octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate?
The canonical SMILES for octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCCC(C)COCCOCC(C)NCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate?
The InChIKey is LUHPGWRSUYDHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-57-50(53)39-37-38-48(3)46-55-44-45-56-47-49(4)52-41-40-51(54)58-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h48-49,52H,5-47H2,1-4H3.
What are the key properties of octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate?
octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate has a molecular weight of 824.37 g/mol, XLogP of 14.80, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate is sourced from PubChem (CID 167616345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).