tert-butyl prop-2-enoate;propane-1,2-diol

C10H20O4 — CID 158874239

IUPACtert-butyl prop-2-enoate;propane-1,2-diol
SMILESC=CC(=O)OC(C)(C)C.CC(O)CO
InChIInChI=1S/C7H12O2.C3H8O2/c1-5-6(8)9-7(2,3)4;1-3(5)2-4/h5H,1H2,2-4H3;3-5H,2H2,1H3
InChIKeyJCFSRUKEWVSKGK-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.87
Rot. Bonds2

About tert-butyl prop-2-enoate;propane-1,2-diol

tert-butyl prop-2-enoate;propane-1,2-diol (PubChem CID 158874239) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;propane-1,2-diol.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;propane-1,2-diol
PubChem CID158874239
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nametert-butyl prop-2-enoate;propane-1,2-diol
SMILESC=CC(=O)OC(C)(C)C.CC(O)CO
InChIInChI=1S/C7H12O2.C3H8O2/c1-5-6(8)9-7(2,3)4;1-3(5)2-4/h5H,1H2,2-4H3;3-5H,2H2,1H3
InChIKeyJCFSRUKEWVSKGK-UHFFFAOYSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl prop-2-enoate;propane-1,2-diol 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 tert-butyl prop-2-enoate;propane-1,2-diol?
The IUPAC name of tert-butyl prop-2-enoate;propane-1,2-diol (CID 158874239) is tert-butyl prop-2-enoate;propane-1,2-diol.
What is the SMILES notation for tert-butyl prop-2-enoate;propane-1,2-diol?
The canonical SMILES for tert-butyl prop-2-enoate;propane-1,2-diol is C=CC(=O)OC(C)(C)C.CC(O)CO.
What is the InChIKey of tert-butyl prop-2-enoate;propane-1,2-diol?
The InChIKey is JCFSRUKEWVSKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C3H8O2/c1-5-6(8)9-7(2,3)4;1-3(5)2-4/h5H,1H2,2-4H3;3-5H,2H2,1H3.
What are the key properties of tert-butyl prop-2-enoate;propane-1,2-diol?
tert-butyl prop-2-enoate;propane-1,2-diol has a molecular weight of 204.27 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;propane-1,2-diol is sourced from PubChem (CID 158874239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).