(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C24H34O7 — CID 118067372

IUPAC(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(OC1CCCCC1)C(C)(C)C)C2
InChIInChI=1S/C24H34O7/c1-13(2)19(25)29-17-14-11-16-18(17)30-20(26)24(16,12-14)21(27)31-22(23(3,4)5)28-15-9-7-6-8-10-15/h14-18,22H,1,6-12H2,2-5H3
InChIKeyICCPWTFYKJFIRS-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.69
Rot. Bonds6

About (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 118067372) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Name(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID118067372
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(OC1CCCCC1)C(C)(C)C)C2
InChIInChI=1S/C24H34O7/c1-13(2)19(25)29-17-14-11-16-18(17)30-20(26)24(16,12-14)21(27)31-22(23(3,4)5)28-15-9-7-6-8-10-15/h14-18,22H,1,6-12H2,2-5H3
InChIKeyICCPWTFYKJFIRS-UHFFFAOYSA-N
XLogP3.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate with MolForge

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Related Compounds

[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
tris(4-butan-2-ylphenol);(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)
CID 159465704
3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 129085466
1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 58226022
methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 130346237
2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 155096205
[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157230135
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 59371047
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
1-cyclopentyloxyethyl 2-methylprop-2-enoate
CID 68973043
(2-acetyloxyphenyl) 2-methylprop-2-enoate;1-O-cyclohexyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate
CID 167669457
[cyclohexyl(cyclohexyloxy)methyl] 2-methylprop-2-enoate
CID 118200324

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 118067372) is (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(OC1CCCCC1)C(C)(C)C)C2.
What is the InChIKey of (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is ICCPWTFYKJFIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7/c1-13(2)19(25)29-17-14-11-16-18(17)30-20(26)24(16,12-14)21(27)31-22(23(3,4)5)28-15-9-7-6-8-10-15/h14-18,22H,1,6-12H2,2-5H3.
What are the key properties of (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 118067372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).