ethane;ethenyl acetate;2-methylbutanoic acid

C11H22O4 — CID 174248174

IUPACethane;ethenyl acetate;2-methylbutanoic acid
SMILESC=COC(C)=O.CC.CCC(C)C(=O)O
InChIInChI=1S/C5H10O2.C4H6O2.C2H6/c1-3-4(2)5(6)7;1-3-6-4(2)5;1-2/h4H,3H2,1-2H3,(H,6,7);3H,1H2,2H3;1-2H3
InChIKeyGHQXZSYKSNRJHW-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.84
Rot. Bonds3

About ethane;ethenyl acetate;2-methylbutanoic acid

ethane;ethenyl acetate;2-methylbutanoic acid (PubChem CID 174248174) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is ethane;ethenyl acetate;2-methylbutanoic acid.

Molecular Properties

Compound Nameethane;ethenyl acetate;2-methylbutanoic acid
PubChem CID174248174
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nameethane;ethenyl acetate;2-methylbutanoic acid
SMILESC=COC(C)=O.CC.CCC(C)C(=O)O
InChIInChI=1S/C5H10O2.C4H6O2.C2H6/c1-3-4(2)5(6)7;1-3-6-4(2)5;1-2/h4H,3H2,1-2H3,(H,6,7);3H,1H2,2H3;1-2H3
InChIKeyGHQXZSYKSNRJHW-UHFFFAOYSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethenyl acetate;2-methylbutanoic acid?
The IUPAC name of ethane;ethenyl acetate;2-methylbutanoic acid (CID 174248174) is ethane;ethenyl acetate;2-methylbutanoic acid.
What is the SMILES notation for ethane;ethenyl acetate;2-methylbutanoic acid?
The canonical SMILES for ethane;ethenyl acetate;2-methylbutanoic acid is C=COC(C)=O.CC.CCC(C)C(=O)O.
What is the InChIKey of ethane;ethenyl acetate;2-methylbutanoic acid?
The InChIKey is GHQXZSYKSNRJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H6O2.C2H6/c1-3-4(2)5(6)7;1-3-6-4(2)5;1-2/h4H,3H2,1-2H3,(H,6,7);3H,1H2,2H3;1-2H3.
What are the key properties of ethane;ethenyl acetate;2-methylbutanoic acid?
ethane;ethenyl acetate;2-methylbutanoic acid has a molecular weight of 218.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenyl acetate;2-methylbutanoic acid is sourced from PubChem (CID 174248174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).