2-but-2-ynoxycarbonyl-3-methylbutanoic acid

C10H14O4 — CID 130219836

IUPAC2-but-2-ynoxycarbonyl-3-methylbutanoic acid
SMILESCC#CCOC(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C10H14O4/c1-4-5-6-14-10(13)8(7(2)3)9(11)12/h7-8H,6H2,1-3H3,(H,11,12)
InChIKeyZKBVUHYFKFLNKJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds4

About 2-but-2-ynoxycarbonyl-3-methylbutanoic acid

2-but-2-ynoxycarbonyl-3-methylbutanoic acid (PubChem CID 130219836) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-but-2-ynoxycarbonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-but-2-ynoxycarbonyl-3-methylbutanoic acid
PubChem CID130219836
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-but-2-ynoxycarbonyl-3-methylbutanoic acid
SMILESCC#CCOC(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C10H14O4/c1-4-5-6-14-10(13)8(7(2)3)9(11)12/h7-8H,6H2,1-3H3,(H,11,12)
InChIKeyZKBVUHYFKFLNKJ-UHFFFAOYSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(but-2-ynyl) 2-butan-2-ylpropanedioate
CID 130210137
2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid
CID 130220032
bis(cyanomethyl) 2-propan-2-ylpropanedioate
CID 130220065
bis(but-2-ynyl) 2,3-bis(trimethylsilyloxy)butanedioate
CID 88550917
bis(but-2-ynyl) 2-butylpropanedioate
CID 130210013
2-butan-2-yloxycarbonyl-3-methylbutanoic acid
CID 87093437
but-2-ynyl prop-2-enoate
CID 14910874
but-2-ynyl dimethylphosphorylformate
CID 122645283
2-but-2-ynyl-3-methylhept-5-ynoic acid
CID 20820808
2-but-2-ynyl-3-methylbutanedioic acid
CID 87880799
but-2-ynyl 3-oxobutanoate
CID 10241009
but-2-ynyl 4-oxopentanoate
CID 159637270

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxycarbonyl-3-methylbutanoic acid?
The IUPAC name of 2-but-2-ynoxycarbonyl-3-methylbutanoic acid (CID 130219836) is 2-but-2-ynoxycarbonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-but-2-ynoxycarbonyl-3-methylbutanoic acid?
The canonical SMILES for 2-but-2-ynoxycarbonyl-3-methylbutanoic acid is CC#CCOC(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-but-2-ynoxycarbonyl-3-methylbutanoic acid?
The InChIKey is ZKBVUHYFKFLNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-5-6-14-10(13)8(7(2)3)9(11)12/h7-8H,6H2,1-3H3,(H,11,12).
What are the key properties of 2-but-2-ynoxycarbonyl-3-methylbutanoic acid?
2-but-2-ynoxycarbonyl-3-methylbutanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxycarbonyl-3-methylbutanoic acid is sourced from PubChem (CID 130219836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).