oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

C23H36O5 — CID 90002166

IUPACoxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CCC1(C)C2(C)C.C=C(C)C(=O)OCC1CCCO1
InChIInChI=1S/C14H22O2.C9H14O3/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-7(2)9(10)12-6-8-4-3-5-11-8/h10-11H,1,6-8H2,2-5H3;8H,1,3-6H2,2H3
InChIKeyHZONDPCCIWYUMA-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.61
Rot. Bonds5

About oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 90002166) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
PubChem CID90002166
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Nameoxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CCC1(C)C2(C)C.C=C(C)C(=O)OCC1CCCO1
InChIInChI=1S/C14H22O2.C9H14O3/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-7(2)9(10)12-6-8-4-3-5-11-8/h10-11H,1,6-8H2,2-5H3;8H,1,3-6H2,2H3
InChIKeyHZONDPCCIWYUMA-UHFFFAOYSA-N
XLogP4.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.61
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

oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 68541728
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
ethanol;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 67764408
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
[3-(2-methylprop-2-enoyloxy)oxan-2-yl]methyl 2-methylprop-2-enoate
CID 129143087
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
2-methylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174941966

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The IUPAC name of oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (CID 90002166) is oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.
What is the SMILES notation for oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The canonical SMILES for oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C.C=C(C)C(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The InChIKey is HZONDPCCIWYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C9H14O3/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-7(2)9(10)12-6-8-4-3-5-11-8/h10-11H,1,6-8H2,2-5H3;8H,1,3-6H2,2H3.
What are the key properties of oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate has a molecular weight of 392.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 90002166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).