[2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate

C25H39NO5 — CID 173282668

IUPAC[2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate
SMILESCCCCCCCCc1ccc(C(CC(C)(COC(C)=O)NC(C)=O)OC(C)=O)cc1
InChIInChI=1S/C25H39NO5/c1-6-7-8-9-10-11-12-22-13-15-23(16-14-22)24(31-21(4)29)17-25(5,26-19(2)27)18-30-20(3)28/h13-16,24H,6-12,17-18H2,1-5H3,(H,26,27)
InChIKeyNUELKNDMDNELLA-UHFFFAOYSA-N
MW433.59 g/mol
LogP5.04
Rot. Bonds14

About [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate

[2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate (PubChem CID 173282668) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate.

Molecular Properties

Compound Name[2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate
PubChem CID173282668
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name[2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate
SMILESCCCCCCCCc1ccc(C(CC(C)(COC(C)=O)NC(C)=O)OC(C)=O)cc1
InChIInChI=1S/C25H39NO5/c1-6-7-8-9-10-11-12-22-13-15-23(16-14-22)24(31-21(4)29)17-25(5,26-19(2)27)18-30-20(3)28/h13-16,24H,6-12,17-18H2,1-5H3,(H,26,27)
InChIKeyNUELKNDMDNELLA-UHFFFAOYSA-N
XLogP5.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate
CID 10786582
[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate
CID 130372996
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
CID 163611538
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
CID 22618877
[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate
CID 134934696
[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
bis[(4-pentylphenyl)-phenylmethyl] carbonate
CID 67179392
methyl (4-octylphenyl) carbonate
CID 118690298
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
N-tert-butyl-2-(4-heptylphenyl)acetamide
CID 161404255

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate?
The IUPAC name of [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate (CID 173282668) is [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate.
What is the SMILES notation for [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate?
The canonical SMILES for [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate is CCCCCCCCc1ccc(C(CC(C)(COC(C)=O)NC(C)=O)OC(C)=O)cc1.
What is the InChIKey of [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate?
The InChIKey is NUELKNDMDNELLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5/c1-6-7-8-9-10-11-12-22-13-15-23(16-14-22)24(31-21(4)29)17-25(5,26-19(2)27)18-30-20(3)28/h13-16,24H,6-12,17-18H2,1-5H3,(H,26,27).
What are the key properties of [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate?
[2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate has a molecular weight of 433.59 g/mol, XLogP of 5.04, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate is sourced from PubChem (CID 173282668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).