2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate

C23H38O5 — CID 143139271

IUPAC2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate
SMILESC=C(C)C(=O)OC1CC2CCC1C2.CC(=O)OOC(C)C1CC(C)C(C)C1C
InChIInChI=1S/C12H22O3.C11H16O2/c1-7-6-12(9(3)8(7)2)10(4)14-15-11(5)13;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8/h7-10,12H,6H2,1-5H3;8-10H,1,3-6H2,2H3
InChIKeyQUXPYFUSMJMMHI-UHFFFAOYSA-N
MW394.55 g/mol
LogP5.09
Rot. Bonds5

About 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate

2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate (PubChem CID 143139271) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate
PubChem CID143139271
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate
SMILESC=C(C)C(=O)OC1CC2CCC1C2.CC(=O)OOC(C)C1CC(C)C(C)C1C
InChIInChI=1S/C12H22O3.C11H16O2/c1-7-6-12(9(3)8(7)2)10(4)14-15-11(5)13;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8/h7-10,12H,6H2,1-5H3;8-10H,1,3-6H2,2H3
InChIKeyQUXPYFUSMJMMHI-UHFFFAOYSA-N
XLogP5.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate with MolForge

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Related Compounds

acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
CID 157193732
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
CID 143448441
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
(2,4-dimethylcyclohexyl) 2-methylprop-2-enoate
CID 66694520
1-(5-methyl-3-tricyclo[5.2.1.02,6]decanyl)ethyl 2-methylprop-2-enoate
CID 89057270
(3-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 101111135
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595
3-(2-methylprop-2-enoyloxy)cyclobutane-1,2-dicarboxylic acid
CID 67023090
2-adamantyl 2-methylprop-2-enoate
CID 12039948
2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823666
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate (CID 143139271) is 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate is C=C(C)C(=O)OC1CC2CCC1C2.CC(=O)OOC(C)C1CC(C)C(C)C1C.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate?
The InChIKey is QUXPYFUSMJMMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C11H16O2/c1-7-6-12(9(3)8(7)2)10(4)14-15-11(5)13;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8/h7-10,12H,6H2,1-5H3;8-10H,1,3-6H2,2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate?
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate has a molecular weight of 394.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate is sourced from PubChem (CID 143139271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).