1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate

C21H32O5 — CID 139888972

IUPAC1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate
SMILESC=C(C)C(=O)OC1CC2CC1C1CC(C(=O)OC(C)OCCCC)CC21
InChIInChI=1S/C21H32O5/c1-5-6-7-24-13(4)25-21(23)15-9-16-14-8-18(17(16)10-15)19(11-14)26-20(22)12(2)3/h13-19H,2,5-11H2,1,3-4H3
InChIKeyVFANJXKVMHIOHB-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.86
Rot. Bonds8

About 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate

1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate (PubChem CID 139888972) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate.

Molecular Properties

Compound Name1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate
PubChem CID139888972
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate
SMILESC=C(C)C(=O)OC1CC2CC1C1CC(C(=O)OC(C)OCCCC)CC21
InChIInChI=1S/C21H32O5/c1-5-6-7-24-13(4)25-21(23)15-9-16-14-8-18(17(16)10-15)19(11-14)26-20(22)12(2)3/h13-19H,2,5-11H2,1,3-4H3
InChIKeyVFANJXKVMHIOHB-UHFFFAOYSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] cyclohexane-1,4-dicarboxylate
CID 101466549
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
(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
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate
CID 142687000
(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
CID 58670484
1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate
CID 88655933
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 121423123
ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116229
[8-(3-methylbuta-1,3-dien-2-yloxy)-4-tricyclo[5.2.1.02,6]decanyl]methanol
CID 20676849

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate?
The IUPAC name of 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate (CID 139888972) is 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate.
What is the SMILES notation for 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate?
The canonical SMILES for 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate is C=C(C)C(=O)OC1CC2CC1C1CC(C(=O)OC(C)OCCCC)CC21.
What is the InChIKey of 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate?
The InChIKey is VFANJXKVMHIOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-5-6-7-24-13(4)25-21(23)15-9-16-14-8-18(17(16)10-15)19(11-14)26-20(22)12(2)3/h13-19H,2,5-11H2,1,3-4H3.
What are the key properties of 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate?
1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate is sourced from PubChem (CID 139888972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).