2-(4-acetyloxybutyl)-2-ethylpropanedioic acid

C11H18O6 — CID 122217540

IUPAC2-(4-acetyloxybutyl)-2-ethylpropanedioic acid
SMILESCCC(CCCCOC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C11H18O6/c1-3-11(9(13)14,10(15)16)6-4-5-7-17-8(2)12/h3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNHYZQWUZPCJPNR-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.29
Rot. Bonds8

About 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid

2-(4-acetyloxybutyl)-2-ethylpropanedioic acid (PubChem CID 122217540) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-(4-acetyloxybutyl)-2-ethylpropanedioic acid
PubChem CID122217540
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name2-(4-acetyloxybutyl)-2-ethylpropanedioic acid
SMILESCCC(CCCCOC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C11H18O6/c1-3-11(9(13)14,10(15)16)6-4-5-7-17-8(2)12/h3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNHYZQWUZPCJPNR-UHFFFAOYSA-N
XLogP1.29
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid?
The IUPAC name of 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid (CID 122217540) is 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid.
What is the SMILES notation for 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid?
The canonical SMILES for 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid is CCC(CCCCOC(C)=O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid?
The InChIKey is NHYZQWUZPCJPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-3-11(9(13)14,10(15)16)6-4-5-7-17-8(2)12/h3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid?
2-(4-acetyloxybutyl)-2-ethylpropanedioic acid has a molecular weight of 246.26 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxybutyl)-2-ethylpropanedioic acid is sourced from PubChem (CID 122217540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).