1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate

C11H16O5 — CID 86029042

IUPAC1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1COC2(CCCO2)O1
InChIInChI=1S/C11H16O5/c1-8(2)10(12)13-6-9-7-15-11(16-9)4-3-5-14-11/h9H,1,3-7H2,2H3
InChIKeyPERWBTBRZKRANT-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.99
Rot. Bonds3

About 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate

1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate (PubChem CID 86029042) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate
PubChem CID86029042
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1COC2(CCCO2)O1
InChIInChI=1S/C11H16O5/c1-8(2)10(12)13-6-9-7-15-11(16-9)4-3-5-14-11/h9H,1,3-7H2,2H3
InChIKeyPERWBTBRZKRANT-UHFFFAOYSA-N
XLogP0.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
3-(prop-2-enoxymethyl)-1,4,11-trioxaspiro[4.6]undecane
CID 69479887
ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174820350
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
ethanol;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 67764408
3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158470137
CID 88971700
CID 88971700
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519

Frequently Asked Questions

What is the IUPAC name of 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate (CID 86029042) is 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1COC2(CCCO2)O1.
What is the InChIKey of 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate?
The InChIKey is PERWBTBRZKRANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-8(2)10(12)13-6-9-7-15-11(16-9)4-3-5-14-11/h9H,1,3-7H2,2H3.
What are the key properties of 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate?
1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 86029042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).