2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid

C10H14O4 — CID 23450891

IUPAC2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid
SMILESCC(C(=O)O)=C(CC1CO1)CC1CO1
InChIInChI=1S/C10H14O4/c1-6(10(11)12)7(2-8-4-13-8)3-9-5-14-9/h8-9H,2-5H2,1H3,(H,11,12)
InChIKeyXZWPWCVRZQSJMP-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.97
Rot. Bonds5

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

2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid (PubChem CID 23450891) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid
PubChem CID23450891
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid
SMILESCC(C(=O)O)=C(CC1CO1)CC1CO1
InChIInChI=1S/C10H14O4/c1-6(10(11)12)7(2-8-4-13-8)3-9-5-14-9/h8-9H,2-5H2,1H3,(H,11,12)
InChIKeyXZWPWCVRZQSJMP-UHFFFAOYSA-N
XLogP0.97
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid (CID 23450891) is 2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid is CC(C(=O)O)=C(CC1CO1)CC1CO1.
What is the InChIKey of 2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid?
The InChIKey is XZWPWCVRZQSJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(10(11)12)7(2-8-4-13-8)3-9-5-14-9/h8-9H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid?
2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid is sourced from PubChem (CID 23450891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).