(3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate

C9H14O3 — CID 141449628

IUPAC(3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1OC1C(C)C
InChIInChI=1S/C9H14O3/c1-5(2)7-9(11-7)12-8(10)6(3)4/h5,7,9H,3H2,1-2,4H3
InChIKeyKNXLLDMDIKUUEM-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.49
Rot. Bonds3

About (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate

(3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate (PubChem CID 141449628) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate
PubChem CID141449628
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1OC1C(C)C
InChIInChI=1S/C9H14O3/c1-5(2)7-9(11-7)12-8(10)6(3)4/h5,7,9H,3H2,1-2,4H3
InChIKeyKNXLLDMDIKUUEM-UHFFFAOYSA-N
XLogP1.49
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
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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Related Compounds

(3,4-dimethyl-5-oxooxolan-2-yl) 2-methylprop-2-enoate
CID 59460099
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate
CID 89086651
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2H-oxet-2-yl 2-methylprop-2-enoate
CID 172735399
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
(3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate
CID 118603756
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate
CID 10236484
(3-methylthiiran-2-yl) 2-methylprop-2-enoate
CID 54303690
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
(5,6-dimethyl-1,4-dioxan-2-yl) 2-methylprop-2-enoate
CID 58183676

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate (CID 141449628) is (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1OC1C(C)C.
What is the InChIKey of (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate?
The InChIKey is KNXLLDMDIKUUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(2)7-9(11-7)12-8(10)6(3)4/h5,7,9H,3H2,1-2,4H3.
What are the key properties of (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate?
(3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 141449628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).