(3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate

C14H22O5 — CID 139620215

IUPAC(3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate
SMILESCC(C)(CO)COC(=O)C=C(CC1CO1)CC1CO1
InChIInChI=1S/C14H22O5/c1-14(2,8-15)9-19-13(16)5-10(3-11-6-17-11)4-12-7-18-12/h5,11-12,15H,3-4,6-9H2,1-2H3
InChIKeyLNPQAMNXSIIEHH-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.05
Rot. Bonds8

About (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate

(3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate (PubChem CID 139620215) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate
PubChem CID139620215
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate
SMILESCC(C)(CO)COC(=O)C=C(CC1CO1)CC1CO1
InChIInChI=1S/C14H22O5/c1-14(2,8-15)9-19-13(16)5-10(3-11-6-17-11)4-12-7-18-12/h5,11-12,15H,3-4,6-9H2,1-2H3
InChIKeyLNPQAMNXSIIEHH-UHFFFAOYSA-N
XLogP1.05
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate (CID 139620215) is (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate is CC(C)(CO)COC(=O)C=C(CC1CO1)CC1CO1.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate?
The InChIKey is LNPQAMNXSIIEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-14(2,8-15)9-19-13(16)5-10(3-11-6-17-11)4-12-7-18-12/h5,11-12,15H,3-4,6-9H2,1-2H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate?
(3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate is sourced from PubChem (CID 139620215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).