[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate

C24H39NO3 — CID 10786582

IUPAC[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate
SMILESCCCCCCCCc1ccc(CCC(C)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C24H39NO3/c1-5-6-7-8-9-10-11-22-12-14-23(15-13-22)16-17-24(4,25-20(2)26)18-19-28-21(3)27/h12-15H,5-11,16-19H2,1-4H3,(H,25,26)
InChIKeyXZWKFRXYLIMKDM-UHFFFAOYSA-N
MW389.58 g/mol
LogP5.37
Rot. Bonds14

About [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate

[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate (PubChem CID 10786582) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate.

Molecular Properties

Compound Name[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate
PubChem CID10786582
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate
SMILESCCCCCCCCc1ccc(CCC(C)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C24H39NO3/c1-5-6-7-8-9-10-11-22-12-14-23(15-13-22)16-17-24(4,25-20(2)26)18-19-28-21(3)27/h12-15H,5-11,16-19H2,1-4H3,(H,25,26)
InChIKeyXZWKFRXYLIMKDM-UHFFFAOYSA-N
XLogP5.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-acetamido-3-methyl-5-phenylpentyl) acetate
CID 10683940
[2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate
CID 173282668
[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
[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate
CID 130372996
2-(4-butylphenyl)ethyl acetate
CID 91655434
[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
N-tert-butyl-2-(4-heptylphenyl)acetamide
CID 161404255
(4-decylphenyl) acetate
CID 57064765
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-acetyloxyethyl acetate;hexane
CID 137406148

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate?
The IUPAC name of [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate (CID 10786582) is [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate.
What is the SMILES notation for [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate?
The canonical SMILES for [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate is CCCCCCCCc1ccc(CCC(C)(CCOC(C)=O)NC(C)=O)cc1.
What is the InChIKey of [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate?
The InChIKey is XZWKFRXYLIMKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-5-6-7-8-9-10-11-22-12-14-23(15-13-22)16-17-24(4,25-20(2)26)18-19-28-21(3)27/h12-15H,5-11,16-19H2,1-4H3,(H,25,26).
What are the key properties of [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate?
[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate has a molecular weight of 389.58 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate is sourced from PubChem (CID 10786582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).