3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid

C11H18O6 — CID 88834579

IUPAC3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid
SMILESCC(=O)OCCCCCOC(=O)C(C)C(=O)O
InChIInChI=1S/C11H18O6/c1-8(10(13)14)11(15)17-7-5-3-4-6-16-9(2)12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyNZZUOPBNIPKIJV-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.98
Rot. Bonds8

About 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid

3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid (PubChem CID 88834579) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid
PubChem CID88834579
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid
SMILESCC(=O)OCCCCCOC(=O)C(C)C(=O)O
InChIInChI=1S/C11H18O6/c1-8(10(13)14)11(15)17-7-5-3-4-6-16-9(2)12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyNZZUOPBNIPKIJV-UHFFFAOYSA-N
XLogP0.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

11-acetyloxyundecyl acetate
CID 87784419
6-methylheptyl acetate
CID 175958030
22-acetyloxydocosanoic acid
CID 91481566
13-acetyloxytridecanoic acid
CID 10084643
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
acetic acid;octyl acetate
CID 87556300
heptyl 2-methyl-3-oxobutanoate
CID 176903126
9-acetyloxy-2,3-dihydroxynonanoic acid
CID 142634050
copper;4-hydroxybutyl acetate
CID 174883849
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid (CID 88834579) is 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid is CC(=O)OCCCCCOC(=O)C(C)C(=O)O.
What is the InChIKey of 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid?
The InChIKey is NZZUOPBNIPKIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-8(10(13)14)11(15)17-7-5-3-4-6-16-9(2)12/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid?
3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 88834579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).