11-acetyloxyundecyl acetate

C30H56O8 — CID 87784419

IUPAC11-acetyloxyundecyl acetate
SMILESCC(=O)OCCCCCCCCCCCOC(C)=O.CC(=O)OCCCCCCCCCCCOC(C)=O
InChIInChI=1S/2C15H28O4/c2*1-14(16)18-12-10-8-6-4-3-5-7-9-11-13-19-15(2)17/h2*3-13H2,1-2H3
InChIKeyUKNJLLJVYAOAER-UHFFFAOYSA-N
MW544.77 g/mol
LogP7.25
Rot. Bonds24

About 11-acetyloxyundecyl acetate

11-acetyloxyundecyl acetate (PubChem CID 87784419) has the molecular formula C30H56O8 and a molecular weight of 544.77 g/mol. Its IUPAC name is 11-acetyloxyundecyl acetate.

Molecular Properties

Compound Name11-acetyloxyundecyl acetate
PubChem CID87784419
Molecular FormulaC30H56O8
Molecular Weight544.77 g/mol
Exact Mass544.40
IUPAC Name11-acetyloxyundecyl acetate
SMILESCC(=O)OCCCCCCCCCCCOC(C)=O.CC(=O)OCCCCCCCCCCCOC(C)=O
InChIInChI=1S/2C15H28O4/c2*1-14(16)18-12-10-8-6-4-3-5-7-9-11-13-19-15(2)17/h2*3-13H2,1-2H3
InChIKeyUKNJLLJVYAOAER-UHFFFAOYSA-N
XLogP7.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-sulfanyloctyl acetate
CID 19068319
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
11-sulfanylundecyl acetate
CID 101045220
8-chlorooctyl acetate
CID 527879
CID 162323537
CID 162323537
13-acetyloxytridecanoic acid
CID 10084643
6-ethoxyhexyl acetate
CID 123617931
magnesium;hydride;nonyl acetate
CID 174803218
ethanol;hexadecyl acetate
CID 87919670
20-acetyloxyicos-11-enyl acetate
CID 537116
calcium;hydride;octadecyl acetate
CID 174802798

Frequently Asked Questions

What is the IUPAC name of 11-acetyloxyundecyl acetate?
The IUPAC name of 11-acetyloxyundecyl acetate (CID 87784419) is 11-acetyloxyundecyl acetate.
What is the SMILES notation for 11-acetyloxyundecyl acetate?
The canonical SMILES for 11-acetyloxyundecyl acetate is CC(=O)OCCCCCCCCCCCOC(C)=O.CC(=O)OCCCCCCCCCCCOC(C)=O.
What is the InChIKey of 11-acetyloxyundecyl acetate?
The InChIKey is UKNJLLJVYAOAER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H28O4/c2*1-14(16)18-12-10-8-6-4-3-5-7-9-11-13-19-15(2)17/h2*3-13H2,1-2H3.
What are the key properties of 11-acetyloxyundecyl acetate?
11-acetyloxyundecyl acetate has a molecular weight of 544.77 g/mol, XLogP of 7.25, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyloxyundecyl acetate is sourced from PubChem (CID 87784419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).