2-methoxycarbonylbutanoyl(methylidene)oxidanium

C7H11O4+ — CID 140666434

IUPAC2-methoxycarbonylbutanoyl(methylidene)oxidanium
SMILESC=[O+]C(=O)C(CC)C(=O)OC
InChIInChI=1S/C7H11O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,2,4H2,1,3H3/q+1
InChIKeyYWVHPVFSEJBSNC-UHFFFAOYSA-N
MW159.16 g/mol
LogP0.08
Rot. Bonds3

About 2-methoxycarbonylbutanoyl(methylidene)oxidanium

2-methoxycarbonylbutanoyl(methylidene)oxidanium (PubChem CID 140666434) has the molecular formula C7H11O4+ and a molecular weight of 159.16 g/mol. Its IUPAC name is 2-methoxycarbonylbutanoyl(methylidene)oxidanium.

Molecular Properties

Compound Name2-methoxycarbonylbutanoyl(methylidene)oxidanium
PubChem CID140666434
Molecular FormulaC7H11O4+
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Name2-methoxycarbonylbutanoyl(methylidene)oxidanium
SMILESC=[O+]C(=O)C(CC)C(=O)OC
InChIInChI=1S/C7H11O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,2,4H2,1,3H3/q+1
InChIKeyYWVHPVFSEJBSNC-UHFFFAOYSA-N
XLogP0.08
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate
CID 114998881
methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate
CID 116728082
methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate
CID 116774833
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid
CID 174906211
methyl 2-ethyl-3-methoxyiminohexanoate
CID 71408664
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-silylbutanoate
CID 174805276

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylbutanoyl(methylidene)oxidanium?
The IUPAC name of 2-methoxycarbonylbutanoyl(methylidene)oxidanium (CID 140666434) is 2-methoxycarbonylbutanoyl(methylidene)oxidanium.
What is the SMILES notation for 2-methoxycarbonylbutanoyl(methylidene)oxidanium?
The canonical SMILES for 2-methoxycarbonylbutanoyl(methylidene)oxidanium is C=[O+]C(=O)C(CC)C(=O)OC.
What is the InChIKey of 2-methoxycarbonylbutanoyl(methylidene)oxidanium?
The InChIKey is YWVHPVFSEJBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,2,4H2,1,3H3/q+1.
What are the key properties of 2-methoxycarbonylbutanoyl(methylidene)oxidanium?
2-methoxycarbonylbutanoyl(methylidene)oxidanium has a molecular weight of 159.16 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylbutanoyl(methylidene)oxidanium is sourced from PubChem (CID 140666434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).