[3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate

C27H41NO6 — CID 22618810

IUPAC[3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate
SMILESCCCCCCCC(=O)c1ccc(CCC(CCOC(C)=O)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C27H41NO6/c1-5-6-7-8-9-10-26(32)25-13-11-24(12-14-25)15-16-27(28-21(2)29,17-19-33-22(3)30)18-20-34-23(4)31/h11-14H,5-10,15-20H2,1-4H3,(H,28,29)
InChIKeyNJOBQLFTWXYOEP-UHFFFAOYSA-N
MW475.63 g/mol
LogP4.94
Rot. Bonds17

About [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate

[3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate (PubChem CID 22618810) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate.

Molecular Properties

Compound Name[3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate
PubChem CID22618810
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Name[3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate
SMILESCCCCCCCC(=O)c1ccc(CCC(CCOC(C)=O)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C27H41NO6/c1-5-6-7-8-9-10-26(32)25-13-11-24(12-14-25)15-16-27(28-21(2)29,17-19-33-22(3)30)18-20-34-23(4)31/h11-14H,5-10,15-20H2,1-4H3,(H,28,29)
InChIKeyNJOBQLFTWXYOEP-UHFFFAOYSA-N
XLogP4.94
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-acetamido-2-[2-(4-octylphenyl)-2-oxo-ethyl] propanedioate
CID 9868251
Methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate
CID 71863504
Ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate
CID 102251131
Diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate
CID 10939258
methyl (2R)-2-acetamido-2-benzoylpent-4-enoate
CID 11425839
methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate
CID 100965048
Diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate
CID 71271813
Ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
CID 123159789
beta-Alanine, N-(4-ethylbenzoyl)-, nonyl ester
CID 91714743
beta-Alanine, N-(4-ethylbenzoyl)-, decyl ester
CID 91714754
beta-Alanine, N-(4-ethylbenzoyl)-, undecyl ester
CID 91714756
beta-Alanine, N-(4-ethylbenzoyl)-, dodecyl ester
CID 91714760

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate?
The IUPAC name of [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate (CID 22618810) is [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate.
What is the SMILES notation for [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate?
The canonical SMILES for [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate is CCCCCCCC(=O)c1ccc(CCC(CCOC(C)=O)(CCOC(C)=O)NC(C)=O)cc1.
What is the InChIKey of [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate?
The InChIKey is NJOBQLFTWXYOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO6/c1-5-6-7-8-9-10-26(32)25-13-11-24(12-14-25)15-16-27(28-21(2)29,17-19-33-22(3)30)18-20-34-23(4)31/h11-14H,5-10,15-20H2,1-4H3,(H,28,29).
What are the key properties of [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate?
[3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate has a molecular weight of 475.63 g/mol, XLogP of 4.94, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate is sourced from PubChem (CID 22618810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).