[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate

C21H30O5 — CID 139788272

IUPAC[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate
SMILESC=C(C)C(=O)OCC1CC2CC1C1CC(COC(=O)C=C(C)OC)CC21
InChIInChI=1S/C21H30O5/c1-12(2)21(23)26-11-16-8-15-9-18(16)19-7-14(6-17(15)19)10-25-20(22)5-13(3)24-4/h5,14-19H,1,6-11H2,2-4H3
InChIKeyJIAAJBLKYRWOES-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.50
Rot. Bonds7

About [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate

[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate (PubChem CID 139788272) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate.

Molecular Properties

Compound Name[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate
PubChem CID139788272
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate
SMILESC=C(C)C(=O)OCC1CC2CC1C1CC(COC(=O)C=C(C)OC)CC21
InChIInChI=1S/C21H30O5/c1-12(2)21(23)26-11-16-8-15-9-18(16)19-7-14(6-17(15)19)10-25-20(22)5-13(3)24-4/h5,14-19H,1,6-11H2,2-4H3
InChIKeyJIAAJBLKYRWOES-UHFFFAOYSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate with MolForge

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Related Compounds

1-O-[7-(2,3-dihexyl-6-octylcyclohexyl)heptyl] 4-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] (E)-but-2-enedioate
CID 88986132
3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate
CID 88988181
[(2R)-8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 9-[6-hexyl-3-octyl-2-[9-oxo-9-[[(2R)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 89314912
[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 58981315
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 54552642
2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 101400793
[4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 3-[2-methylprop-2-enoyl-[1-[2-methylprop-2-enoyl-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl]amino]propanoate
CID 58319772
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl acetate
CID 126489359
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate;[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 162064612
[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate
CID 143155742

Frequently Asked Questions

What is the IUPAC name of [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate?
The IUPAC name of [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate (CID 139788272) is [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate.
What is the SMILES notation for [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate?
The canonical SMILES for [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate is C=C(C)C(=O)OCC1CC2CC1C1CC(COC(=O)C=C(C)OC)CC21.
What is the InChIKey of [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate?
The InChIKey is JIAAJBLKYRWOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-12(2)21(23)26-11-16-8-15-9-18(16)19-7-14(6-17(15)19)10-25-20(22)5-13(3)24-4/h5,14-19H,1,6-11H2,2-4H3.
What are the key properties of [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate?
[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate has a molecular weight of 362.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate is sourced from PubChem (CID 139788272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).