[2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate

C26H41NO6 — CID 22073302

IUPAC[2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate
SMILESCCCCCCCCOc1ccc(C(OC(C)=O)C(NC(C)=O)C(OC(C)=O)C(C)C)cc1
InChIInChI=1S/C26H41NO6/c1-7-8-9-10-11-12-17-31-23-15-13-22(14-16-23)26(33-21(6)30)24(27-19(4)28)25(18(2)3)32-20(5)29/h13-16,18,24-26H,7-12,17H2,1-6H3,(H,27,28)
InChIKeyNGRLUMFMCLSBEC-UHFFFAOYSA-N
MW463.62 g/mol
LogP5.12
Rot. Bonds15

About [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate

[2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate (PubChem CID 22073302) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate.

Molecular Properties

Compound Name[2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate
PubChem CID22073302
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Name[2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate
SMILESCCCCCCCCOc1ccc(C(OC(C)=O)C(NC(C)=O)C(OC(C)=O)C(C)C)cc1
InChIInChI=1S/C26H41NO6/c1-7-8-9-10-11-12-17-31-23-15-13-22(14-16-23)26(33-21(6)30)24(27-19(4)28)25(18(2)3)32-20(5)29/h13-16,18,24-26H,7-12,17H2,1-6H3,(H,27,28)
InChIKeyNGRLUMFMCLSBEC-UHFFFAOYSA-N
XLogP5.12
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-decoxyphenyl)-1-(hydroxyamino)propan-2-one
CID 57319067
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate
CID 22162520
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
3-(4-butoxyphenyl)-4-methylpentan-2-one
CID 154210646
N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide
CID 170831241
bis(4-octoxyphenyl)methanol
CID 139262063
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate?
The IUPAC name of [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate (CID 22073302) is [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate.
What is the SMILES notation for [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate?
The canonical SMILES for [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate is CCCCCCCCOc1ccc(C(OC(C)=O)C(NC(C)=O)C(OC(C)=O)C(C)C)cc1.
What is the InChIKey of [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate?
The InChIKey is NGRLUMFMCLSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO6/c1-7-8-9-10-11-12-17-31-23-15-13-22(14-16-23)26(33-21(6)30)24(27-19(4)28)25(18(2)3)32-20(5)29/h13-16,18,24-26H,7-12,17H2,1-6H3,(H,27,28).
What are the key properties of [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate?
[2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate has a molecular weight of 463.62 g/mol, XLogP of 5.12, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-3-acetyloxy-4-methyl-1-(4-octoxyphenyl)pentyl] acetate is sourced from PubChem (CID 22073302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).