hydron;methyl 2-methylidenebutanoate

C6H11O2+ — CID 174760127

IUPAChydron;methyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC.[H+]
InChIInChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h2,4H2,1,3H3/p+1
InChIKeyJKJJSJJGBZXUQV-UHFFFAOYSA-O
MW115.15 g/mol
LogP1.24
Rot. Bonds2

About hydron;methyl 2-methylidenebutanoate

hydron;methyl 2-methylidenebutanoate (PubChem CID 174760127) has the molecular formula C6H11O2+ and a molecular weight of 115.15 g/mol. Its IUPAC name is hydron;methyl 2-methylidenebutanoate.

Molecular Properties

Compound Namehydron;methyl 2-methylidenebutanoate
PubChem CID174760127
Molecular FormulaC6H11O2+
Molecular Weight115.15 g/mol
Exact Mass115.08
IUPAC Namehydron;methyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC.[H+]
InChIInChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h2,4H2,1,3H3/p+1
InChIKeyJKJJSJJGBZXUQV-UHFFFAOYSA-O
XLogP1.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.15
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydron;methyl 2-methylidenebutanoate?
The IUPAC name of hydron;methyl 2-methylidenebutanoate (CID 174760127) is hydron;methyl 2-methylidenebutanoate.
What is the SMILES notation for hydron;methyl 2-methylidenebutanoate?
The canonical SMILES for hydron;methyl 2-methylidenebutanoate is C=C(CC)C(=O)OC.[H+].
What is the InChIKey of hydron;methyl 2-methylidenebutanoate?
The InChIKey is JKJJSJJGBZXUQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h2,4H2,1,3H3/p+1.
What are the key properties of hydron;methyl 2-methylidenebutanoate?
hydron;methyl 2-methylidenebutanoate has a molecular weight of 115.15 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;methyl 2-methylidenebutanoate is sourced from PubChem (CID 174760127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).