2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid

C11H16O4 — CID 57302217

IUPAC2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
SMILESCC(=CC(CC1CO1)CC1CO1)C(=O)O
InChIInChI=1S/C11H16O4/c1-7(11(12)13)2-8(3-9-5-14-9)4-10-6-15-10/h2,8-10H,3-6H2,1H3,(H,12,13)
InChIKeyZRUOZFNPKXMVBB-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.21
Rot. Bonds6

About 2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid

2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid (PubChem CID 57302217) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
PubChem CID57302217
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
SMILESCC(=CC(CC1CO1)CC1CO1)C(=O)O
InChIInChI=1S/C11H16O4/c1-7(11(12)13)2-8(3-9-5-14-9)4-10-6-15-10/h2,8-10H,3-6H2,1H3,(H,12,13)
InChIKeyZRUOZFNPKXMVBB-UHFFFAOYSA-N
XLogP1.21
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.21
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-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid?
The IUPAC name of 2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid (CID 57302217) is 2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid?
The canonical SMILES for 2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid is CC(=CC(CC1CO1)CC1CO1)C(=O)O.
What is the InChIKey of 2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid?
The InChIKey is ZRUOZFNPKXMVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(11(12)13)2-8(3-9-5-14-9)4-10-6-15-10/h2,8-10H,3-6H2,1H3,(H,12,13).
What are the key properties of 2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid?
2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid is sourced from PubChem (CID 57302217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).