(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate

C17H28O2 — CID 66612867

IUPAC(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C(CC)CC2CCCC1C2
InChIInChI=1S/C17H28O2/c1-5-14-10-13-8-7-9-15(11-13)17(14,6-2)19-16(18)12(3)4/h13-15H,3,5-11H2,1-2,4H3
InChIKeyXDHHZENZWQDKQZ-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds4

About (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate

(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate (PubChem CID 66612867) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate
PubChem CID66612867
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C(CC)CC2CCCC1C2
InChIInChI=1S/C17H28O2/c1-5-14-10-13-8-7-9-15(11-13)17(14,6-2)19-16(18)12(3)4/h13-15H,3,5-11H2,1-2,4H3
InChIKeyXDHHZENZWQDKQZ-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
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

(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate
CID 164546618
(8-ethyl-8-tricyclo[5.3.1.04,9]undecanyl) 2-methylprop-2-enoate
CID 148584656
(3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) acetate
CID 143331483
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate
CID 59999980
(1-cyclohexyl-2,2,4-trimethylcyclopentyl) 2-methylprop-2-enoate
CID 122533297
(1,4-diethylcyclohexyl) 2-methylprop-2-enoate
CID 58844030
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
[2-(2-bicyclo[2.2.1]heptanyl)-1-ethyl-4-methylcyclopentyl] 2-methylprop-2-enoate
CID 20700748
(4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate
CID 163748414

Frequently Asked Questions

What is the IUPAC name of (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate?
The IUPAC name of (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate (CID 66612867) is (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)C(CC)CC2CCCC1C2.
What is the InChIKey of (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate?
The InChIKey is XDHHZENZWQDKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-14-10-13-8-7-9-15(11-13)17(14,6-2)19-16(18)12(3)4/h13-15H,3,5-11H2,1-2,4H3.
What are the key properties of (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate?
(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 66612867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).