[4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate

C28H42O4 — CID 129168704

IUPAC[4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C(C)(C)CC2CCC3C4CC(CC4OC(=O)C(=C)C)C23)CC1
InChIInChI=1S/C28H42O4/c1-16(2)26(29)31-21-10-8-20(9-11-21)28(5,6)15-18-7-12-22-23-13-19(25(18)22)14-24(23)32-27(30)17(3)4/h18-25H,1,3,7-15H2,2,4-6H3
InChIKeyDAJFDXQSOIUBOV-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.25
Rot. Bonds7

About [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate

[4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 129168704) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate
PubChem CID129168704
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name[4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C(C)(C)CC2CCC3C4CC(CC4OC(=O)C(=C)C)C23)CC1
InChIInChI=1S/C28H42O4/c1-16(2)26(29)31-21-10-8-20(9-11-21)28(5,6)15-18-7-12-22-23-13-19(25(18)22)14-24(23)32-27(30)17(3)4/h18-25H,1,3,7-15H2,2,4-6H3
InChIKeyDAJFDXQSOIUBOV-UHFFFAOYSA-N
XLogP6.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 160519304
(8-formyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 88926776
[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 121423123
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
CID 89424032
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58819322
[(1R)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl] 2-methylprop-2-enoate
CID 18448252
(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
CID 58670484
ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116229
cyclopentyloxymethyl acetate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
CID 143448458
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
CID 126487493

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate (CID 129168704) is [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(C(C)(C)CC2CCC3C4CC(CC4OC(=O)C(=C)C)C23)CC1.
What is the InChIKey of [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is DAJFDXQSOIUBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-16(2)26(29)31-21-10-8-20(9-11-21)28(5,6)15-18-7-12-22-23-13-19(25(18)22)14-24(23)32-27(30)17(3)4/h18-25H,1,3,7-15H2,2,4-6H3.
What are the key properties of [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate?
[4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 442.64 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129168704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).