5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid

C12H20O6 — CID 88505259

IUPAC5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid
SMILESC=C(CCC(OCC)OCCOC(C)=O)C(=O)O
InChIInChI=1S/C12H20O6/c1-4-16-11(6-5-9(2)12(14)15)18-8-7-17-10(3)13/h11H,2,4-8H2,1,3H3,(H,14,15)
InChIKeyVHCBLDRGUYFIEU-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.35
Rot. Bonds10

About 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid

5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid (PubChem CID 88505259) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid
PubChem CID88505259
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid
SMILESC=C(CCC(OCC)OCCOC(C)=O)C(=O)O
InChIInChI=1S/C12H20O6/c1-4-16-11(6-5-9(2)12(14)15)18-8-7-17-10(3)13/h11H,2,4-8H2,1,3H3,(H,14,15)
InChIKeyVHCBLDRGUYFIEU-UHFFFAOYSA-N
XLogP1.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid?
The IUPAC name of 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid (CID 88505259) is 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid.
What is the SMILES notation for 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid?
The canonical SMILES for 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid is C=C(CCC(OCC)OCCOC(C)=O)C(=O)O.
What is the InChIKey of 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid?
The InChIKey is VHCBLDRGUYFIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-16-11(6-5-9(2)12(14)15)18-8-7-17-10(3)13/h11H,2,4-8H2,1,3H3,(H,14,15).
What are the key properties of 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid?
5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid is sourced from PubChem (CID 88505259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).