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

C24H37NO4 — CID 22618828

IUPAC[3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate
SMILESCCCCCCCC(=O)c1ccc(CCC(C)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C24H37NO4/c1-5-6-7-8-9-10-23(28)22-13-11-21(12-14-22)15-16-24(4,25-19(2)26)17-18-29-20(3)27/h11-14H,5-10,15-18H2,1-4H3,(H,25,26)
InChIKeyFTHAJLJHNFTCIG-UHFFFAOYSA-N
MW403.56 g/mol
LogP5.01
Rot. Bonds14

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

[3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate (PubChem CID 22618828) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is [3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate.

Molecular Properties

Compound Name[3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate
PubChem CID22618828
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name[3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate
SMILESCCCCCCCC(=O)c1ccc(CCC(C)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C24H37NO4/c1-5-6-7-8-9-10-23(28)22-13-11-21(12-14-22)15-16-24(4,25-19(2)26)17-18-29-20(3)27/h11-14H,5-10,15-18H2,1-4H3,(H,25,26)
InChIKeyFTHAJLJHNFTCIG-UHFFFAOYSA-N
XLogP5.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of [3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate?
The IUPAC name of [3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate (CID 22618828) is [3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate.
What is the SMILES notation for [3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate?
The canonical SMILES for [3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate is CCCCCCCC(=O)c1ccc(CCC(C)(CCOC(C)=O)NC(C)=O)cc1.
What is the InChIKey of [3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate?
The InChIKey is FTHAJLJHNFTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4/c1-5-6-7-8-9-10-23(28)22-13-11-21(12-14-22)15-16-24(4,25-19(2)26)17-18-29-20(3)27/h11-14H,5-10,15-18H2,1-4H3,(H,25,26).
What are the key properties of [3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate?
[3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate has a molecular weight of 403.56 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate is sourced from PubChem (CID 22618828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).