3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid

C13H16O8 — CID 54331705

IUPAC3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid
SMILESCC(CC1CO1)(CC1CO1)C(C(=O)O)=C(C(=O)O)C(=O)O
InChIInChI=1S/C13H16O8/c1-13(2-6-4-20-6,3-7-5-21-7)9(12(18)19)8(10(14)15)11(16)17/h6-7H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeySYUJEQBEMGNUBB-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.12
Rot. Bonds8

About 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid

3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid (PubChem CID 54331705) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid
PubChem CID54331705
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid
SMILESCC(CC1CO1)(CC1CO1)C(C(=O)O)=C(C(=O)O)C(=O)O
InChIInChI=1S/C13H16O8/c1-13(2-6-4-20-6,3-7-5-21-7)9(12(18)19)8(10(14)15)11(16)17/h6-7H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeySYUJEQBEMGNUBB-UHFFFAOYSA-N
XLogP0.12
TPSA136.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid?
The IUPAC name of 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid (CID 54331705) is 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid.
What is the SMILES notation for 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid?
The canonical SMILES for 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid is CC(CC1CO1)(CC1CO1)C(C(=O)O)=C(C(=O)O)C(=O)O.
What is the InChIKey of 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid?
The InChIKey is SYUJEQBEMGNUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-13(2-6-4-20-6,3-7-5-21-7)9(12(18)19)8(10(14)15)11(16)17/h6-7H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid?
3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-1-ene-1,1,2-tricarboxylic acid is sourced from PubChem (CID 54331705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).