[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C16H24O5 — CID 58761504

IUPAC[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C1CCC2OC2C1
InChIInChI=1S/C16H24O5/c1-10(2)14(17)19-8-16(3,4)9-20-15(18)11-5-6-12-13(7-11)21-12/h11-13H,1,5-9H2,2-4H3
InChIKeyJROXXVGFYWASOT-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.24
Rot. Bonds6

About [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58761504) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58761504
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C1CCC2OC2C1
InChIInChI=1S/C16H24O5/c1-10(2)14(17)19-8-16(3,4)9-20-15(18)11-5-6-12-13(7-11)21-12/h11-13H,1,5-9H2,2-4H3
InChIKeyJROXXVGFYWASOT-UHFFFAOYSA-N
XLogP2.24
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58761504) is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=C(C)C(=O)OCC(C)(C)COC(=O)C1CCC2OC2C1.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JROXXVGFYWASOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-10(2)14(17)19-8-16(3,4)9-20-15(18)11-5-6-12-13(7-11)21-12/h11-13H,1,5-9H2,2-4H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58761504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).