cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate

C33H58O8 — CID 59092825

IUPACcyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)CC(=O)OC1CCCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C33H58O8/c1-28(34)38-25-33(26-39-29(2)35,27-40-30(3)36)24-32(37)41-31-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-31/h31H,4-27H2,1-3H3
InChIKeyZPDNXKBULCAWLU-UHFFFAOYSA-N
MW582.82 g/mol
LogP7.78
Rot. Bonds9

About cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate

cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate (PubChem CID 59092825) has the molecular formula C33H58O8 and a molecular weight of 582.82 g/mol. Its IUPAC name is cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate.

Molecular Properties

Compound Namecyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate
PubChem CID59092825
Molecular FormulaC33H58O8
Molecular Weight582.82 g/mol
Exact Mass582.41
IUPAC Namecyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)CC(=O)OC1CCCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C33H58O8/c1-28(34)38-25-33(26-39-29(2)35,27-40-30(3)36)24-32(37)41-31-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-31/h31H,4-27H2,1-3H3
InChIKeyZPDNXKBULCAWLU-UHFFFAOYSA-N
XLogP7.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate 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

cyclohexyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66002192
cycloheptadecyl acetate
CID 57215828
dicyclohexyl 2,2-diethylbutanedioate
CID 175265226
azane;cyclohexyl acetate
CID 174554221
cyclohexyl acetate;dihydrochloride
CID 140971070
acetamide;cyclopentyl propanoate
CID 143322096
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
(6-acetyloxycyclodecyl) acetate
CID 539578
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
cyclohexyl propanoate;dihydrochloride
CID 172803130
lithium;carbanide;cyclohexyl acetate
CID 158677387
cyclohexyl acetate;iodoethane
CID 174262238

Frequently Asked Questions

What is the IUPAC name of cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate?
The IUPAC name of cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate (CID 59092825) is cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate.
What is the SMILES notation for cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate?
The canonical SMILES for cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate is CC(=O)OCC(COC(C)=O)(COC(C)=O)CC(=O)OC1CCCCCCCCCCCCCCCCCCCC1.
What is the InChIKey of cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate?
The InChIKey is ZPDNXKBULCAWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O8/c1-28(34)38-25-33(26-39-29(2)35,27-40-30(3)36)24-32(37)41-31-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-31/h31H,4-27H2,1-3H3.
What are the key properties of cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate?
cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate has a molecular weight of 582.82 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate is sourced from PubChem (CID 59092825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).