2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate

C49H99NO4 — CID 138487255

IUPAC2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)NC(=O)OCCOCC(C)(C)OCCC(C)C
InChIInChI=1S/C49H99NO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(50-48(51)53-44-43-52-45-49(5,6)54-42-41-46(3)4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h46-47H,7-45H2,1-6H3,(H,50,51)
InChIKeyNZDRJNCNQMMDIA-UHFFFAOYSA-N
MW766.33 g/mol
LogP16.24
Rot. Bonds44

About 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate

2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate (PubChem CID 138487255) has the molecular formula C49H99NO4 and a molecular weight of 766.33 g/mol. Its IUPAC name is 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate.

Molecular Properties

Compound Name2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate
PubChem CID138487255
Molecular FormulaC49H99NO4
Molecular Weight766.33 g/mol
Exact Mass765.76
IUPAC Name2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)NC(=O)OCCOCC(C)(C)OCCC(C)C
InChIInChI=1S/C49H99NO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(50-48(51)53-44-43-52-45-49(5,6)54-42-41-46(3)4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h46-47H,7-45H2,1-6H3,(H,50,51)
InChIKeyNZDRJNCNQMMDIA-UHFFFAOYSA-N
XLogP16.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.33
LogP ≤ 516.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate
CID 88586333
tert-butyl N-decan-5-ylcarbamate
CID 174754300
[2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate
CID 143880290
octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate
CID 175295487
3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate
CID 170972319
2-(butoxycarbonylamino)octanoic acid
CID 87548518
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
butyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 151488236
2,4-dimethyl-N-pentadecan-8-ylpentanamide
CID 135127559
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine
CID 123724415

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate?
The IUPAC name of 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate (CID 138487255) is 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate.
What is the SMILES notation for 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate?
The canonical SMILES for 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)NC(=O)OCCOCC(C)(C)OCCC(C)C.
What is the InChIKey of 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate?
The InChIKey is NZDRJNCNQMMDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99NO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(50-48(51)53-44-43-52-45-49(5,6)54-42-41-46(3)4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h46-47H,7-45H2,1-6H3,(H,50,51).
What are the key properties of 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate?
2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate has a molecular weight of 766.33 g/mol, XLogP of 16.24, 44 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate is sourced from PubChem (CID 138487255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).