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

C16H21NO2 — CID 22898229

IUPAC(4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC2CC1C1CC(C#N)CC21
InChIInChI=1S/C16H21NO2/c1-9(2)15(18)19-16(3)7-11-6-14(16)13-5-10(8-17)4-12(11)13/h10-14H,1,4-7H2,2-3H3
InChIKeyCQMLPMMJJYKCIK-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.07
Rot. Bonds2

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

(4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate (PubChem CID 22898229) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
PubChem CID22898229
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC2CC1C1CC(C#N)CC21
InChIInChI=1S/C16H21NO2/c1-9(2)15(18)19-16(3)7-11-6-14(16)13-5-10(8-17)4-12(11)13/h10-14H,1,4-7H2,2-3H3
InChIKeyCQMLPMMJJYKCIK-UHFFFAOYSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(acetyloxymethyl)prop-2-enoate
CID 58757986
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate
CID 118035515
[2,4,6-trimethyl-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140557479
(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 66596120
(4-methyl-4-tricyclo[6.2.1.02,7]undecanyl) 2-methylprop-2-enoate
CID 22898232
(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766721
8-methoxy-8-methyltricyclo[5.2.1.02,6]decane;2-methylprop-2-enal
CID 145027666
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
(2'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl) 2-methylprop-2-enoate
CID 20700758
[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 146753924
2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 149466474

Frequently Asked Questions

What is the IUPAC name of (4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
The IUPAC name of (4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate (CID 22898229) is (4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
The canonical SMILES for (4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CC2CC1C1CC(C#N)CC21.
What is the InChIKey of (4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
The InChIKey is CQMLPMMJJYKCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-9(2)15(18)19-16(3)7-11-6-14(16)13-5-10(8-17)4-12(11)13/h10-14H,1,4-7H2,2-3H3.
What are the key properties of (4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
(4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 22898229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).