2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid

C13H18O5 — CID 54284023

IUPAC2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid
SMILESC=C(C(=O)O)C(CC1CO1)(CC1CO1)CC1CO1
InChIInChI=1S/C13H18O5/c1-8(12(14)15)13(2-9-5-16-9,3-10-6-17-10)4-11-7-18-11/h9-11H,1-7H2,(H,14,15)
InChIKeyRSUVXSCXVVPMPW-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.98
Rot. Bonds8

About 2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid

2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid (PubChem CID 54284023) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid
PubChem CID54284023
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid
SMILESC=C(C(=O)O)C(CC1CO1)(CC1CO1)CC1CO1
InChIInChI=1S/C13H18O5/c1-8(12(14)15)13(2-9-5-16-9,3-10-6-17-10)4-11-7-18-11/h9-11H,1-7H2,(H,14,15)
InChIKeyRSUVXSCXVVPMPW-UHFFFAOYSA-N
XLogP0.98
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid?
The IUPAC name of 2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid (CID 54284023) is 2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid.
What is the SMILES notation for 2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid?
The canonical SMILES for 2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid is C=C(C(=O)O)C(CC1CO1)(CC1CO1)CC1CO1.
What is the InChIKey of 2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid?
The InChIKey is RSUVXSCXVVPMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(12(14)15)13(2-9-5-16-9,3-10-6-17-10)4-11-7-18-11/h9-11H,1-7H2,(H,14,15).
What are the key properties of 2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid?
2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid has a molecular weight of 254.28 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid is sourced from PubChem (CID 54284023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).