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

C17H26O5 — CID 58761509

IUPAC[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C1(C)CCC2OC2C1
InChIInChI=1S/C17H26O5/c1-11(2)14(18)20-9-16(3,4)10-21-15(19)17(5)7-6-12-13(8-17)22-12/h12-13H,1,6-10H2,2-5H3
InChIKeyGUUCGLTWRPEJBU-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.63
Rot. Bonds6

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

[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58761509) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58761509
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C1(C)CCC2OC2C1
InChIInChI=1S/C17H26O5/c1-11(2)14(18)20-9-16(3,4)10-21-15(19)17(5)7-6-12-13(8-17)22-12/h12-13H,1,6-10H2,2-5H3
InChIKeyGUUCGLTWRPEJBU-UHFFFAOYSA-N
XLogP2.63
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.63
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'}

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

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Related Compounds

but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 141255447
(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate
CID 139845851
[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
CID 18757357
bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 54210343
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
CID 118546550
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
CID 91474787
(2,2-dicyclopentyl-2-hydroxyethyl) 2-methylprop-2-enoate
CID 57100902
[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate
CID 68781991
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate
CID 58734462
[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
CID 89388463

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58761509) is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=C(C)C(=O)OCC(C)(C)COC(=O)C1(C)CCC2OC2C1.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GUUCGLTWRPEJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-11(2)14(18)20-9-16(3,4)10-21-15(19)17(5)7-6-12-13(8-17)22-12/h12-13H,1,6-10H2,2-5H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.63, 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] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58761509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).