2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid

C8H12O3 — CID 90700431

IUPAC2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid
SMILESCC(=CCC1OC1C)C(=O)O
InChIInChI=1S/C8H12O3/c1-5(8(9)10)3-4-7-6(2)11-7/h3,6-7H,4H2,1-2H3,(H,9,10)
InChIKeyYLPXFNBZGTUXIW-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.19
Rot. Bonds3

About 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid

2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid (PubChem CID 90700431) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid
PubChem CID90700431
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid
SMILESCC(=CCC1OC1C)C(=O)O
InChIInChI=1S/C8H12O3/c1-5(8(9)10)3-4-7-6(2)11-7/h3,6-7H,4H2,1-2H3,(H,9,10)
InChIKeyYLPXFNBZGTUXIW-UHFFFAOYSA-N
XLogP1.19
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid (CID 90700431) is 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid is CC(=CCC1OC1C)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid?
The InChIKey is YLPXFNBZGTUXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(8(9)10)3-4-7-6(2)11-7/h3,6-7H,4H2,1-2H3,(H,9,10).
What are the key properties of 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid?
2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid is sourced from PubChem (CID 90700431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).