2-but-2-ynyl-3-methylbutanedioic acid

C9H12O4 — CID 87880799

IUPAC2-but-2-ynyl-3-methylbutanedioic acid
SMILESCC#CCC(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h6-7H,5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyQFOXERJTPBPOAM-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.82
Rot. Bonds4

About 2-but-2-ynyl-3-methylbutanedioic acid

2-but-2-ynyl-3-methylbutanedioic acid (PubChem CID 87880799) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-but-2-ynyl-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-but-2-ynyl-3-methylbutanedioic acid
PubChem CID87880799
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-but-2-ynyl-3-methylbutanedioic acid
SMILESCC#CCC(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h6-7H,5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyQFOXERJTPBPOAM-UHFFFAOYSA-N
XLogP0.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-3-methylbutanedioic acid?
The IUPAC name of 2-but-2-ynyl-3-methylbutanedioic acid (CID 87880799) is 2-but-2-ynyl-3-methylbutanedioic acid.
What is the SMILES notation for 2-but-2-ynyl-3-methylbutanedioic acid?
The canonical SMILES for 2-but-2-ynyl-3-methylbutanedioic acid is CC#CCC(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-but-2-ynyl-3-methylbutanedioic acid?
The InChIKey is QFOXERJTPBPOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h6-7H,5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-but-2-ynyl-3-methylbutanedioic acid?
2-but-2-ynyl-3-methylbutanedioic acid has a molecular weight of 184.19 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-3-methylbutanedioic acid is sourced from PubChem (CID 87880799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).