[8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate

C21H32O2 — CID 123904457

IUPAC[8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC2CC1C1CCC(C3CCC3C)C21
InChIInChI=1S/C21H32O2/c1-5-21(23-20(22)12(2)3)11-14-10-18(21)17-9-8-16(19(14)17)15-7-6-13(15)4/h13-19H,2,5-11H2,1,3-4H3
InChIKeyWVFQOEWCRFMNGU-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.98
Rot. Bonds4

About [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate

[8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate (PubChem CID 123904457) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
PubChem CID123904457
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name[8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC2CC1C1CCC(C3CCC3C)C21
InChIInChI=1S/C21H32O2/c1-5-21(23-20(22)12(2)3)11-14-10-18(21)17-9-8-16(19(14)17)15-7-6-13(15)4/h13-19H,2,5-11H2,1,3-4H3
InChIKeyWVFQOEWCRFMNGU-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate
CID 58819304
[2-(2-bicyclo[2.2.1]heptanyl)-1-ethyl-4-methylcyclopentyl] 2-methylprop-2-enoate
CID 20700748
(4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate
CID 22898195
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 58823592
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl 2-methylprop-2-enoate
CID 142396736
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
CID 153487973
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 159291248
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) prop-2-enoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 158864714

Frequently Asked Questions

What is the IUPAC name of [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate?
The IUPAC name of [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate (CID 123904457) is [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate?
The canonical SMILES for [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CC2CC1C1CCC(C3CCC3C)C21.
What is the InChIKey of [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate?
The InChIKey is WVFQOEWCRFMNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-21(23-20(22)12(2)3)11-14-10-18(21)17-9-8-16(19(14)17)15-7-6-13(15)4/h13-19H,2,5-11H2,1,3-4H3.
What are the key properties of [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate?
[8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate has a molecular weight of 316.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123904457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).