1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate

C9H12O3 — CID 141001258

IUPAC1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=CC)C1CO1
InChIInChI=1S/C9H12O3/c1-4-7(8-5-11-8)12-9(10)6(2)3/h4,8H,2,5H2,1,3H3
InChIKeyRHMUWBZZAJNRFT-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.41
Rot. Bonds3

About 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate

1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate (PubChem CID 141001258) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate
PubChem CID141001258
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=CC)C1CO1
InChIInChI=1S/C9H12O3/c1-4-7(8-5-11-8)12-9(10)6(2)3/h4,8H,2,5H2,1,3H3
InChIKeyRHMUWBZZAJNRFT-UHFFFAOYSA-N
XLogP1.41
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
but-2-en-2-yl 2-methylprop-2-enoate
CID 57052528
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methyl 2-methylprop-2-enoate;oxiran-2-ol
CID 174515901
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158470137
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
CID 173148627
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate?
The IUPAC name of 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate (CID 141001258) is 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=CC)C1CO1.
What is the InChIKey of 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate?
The InChIKey is RHMUWBZZAJNRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-7(8-5-11-8)12-9(10)6(2)3/h4,8H,2,5H2,1,3H3.
What are the key properties of 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate?
1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate has a molecular weight of 168.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)prop-1-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 141001258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).