[2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate

C20H29NO5 — CID 71528847

IUPAC[2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate
SMILESCCCCCCCC(=O)NCCc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C20H29NO5/c1-4-5-6-7-8-9-20(24)21-13-12-17-10-11-18(25-15(2)22)19(14-17)26-16(3)23/h10-11,14H,4-9,12-13H2,1-3H3,(H,21,24)
InChIKeyVCWQPKPJFKGOSV-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.56
Rot. Bonds11

About [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate

[2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate (PubChem CID 71528847) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate
PubChem CID71528847
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name[2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate
SMILESCCCCCCCC(=O)NCCc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C20H29NO5/c1-4-5-6-7-8-9-20(24)21-13-12-17-10-11-18(25-15(2)22)19(14-17)26-16(3)23/h10-11,14H,4-9,12-13H2,1-3H3,(H,21,24)
InChIKeyVCWQPKPJFKGOSV-UHFFFAOYSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate (CID 71528847) is [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate is CCCCCCCC(=O)NCCc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate?
The InChIKey is VCWQPKPJFKGOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-4-5-6-7-8-9-20(24)21-13-12-17-10-11-18(25-15(2)22)19(14-17)26-16(3)23/h10-11,14H,4-9,12-13H2,1-3H3,(H,21,24).
What are the key properties of [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate?
[2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate has a molecular weight of 363.45 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-(octanoylamino)ethyl]phenyl] acetate is sourced from PubChem (CID 71528847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).