(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

C13H20O2 — CID 20820775

IUPAC(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC2CCC1(C)C2
InChIInChI=1S/C13H20O2/c1-9(2)11(14)15-13(4)8-10-5-6-12(13,3)7-10/h10H,1,5-8H2,2-4H3
InChIKeyXPSQAKYATLCMSH-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds2

About (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 20820775) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
PubChem CID20820775
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC2CCC1(C)C2
InChIInChI=1S/C13H20O2/c1-9(2)11(14)15-13(4)8-10-5-6-12(13,3)7-10/h10H,1,5-8H2,2-4H3
InChIKeyXPSQAKYATLCMSH-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
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

(1,2,2,3-tetramethylcyclopentyl) 2-methylprop-2-enoate
CID 164546927
(2-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 141174149
(1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 174204067
[4-(iodomethyl)-1,2,2,3,3-pentamethylcyclopentyl] 2-methylprop-2-enoate
CID 88975949
1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate
CID 164546417
1-bicyclo[6.2.2]dodecanyl 2-methylprop-2-enoate
CID 164546621
1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate
CID 164546575
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 140650831
(4-methyl-4-tricyclo[6.2.1.02,7]undecanyl) 2-methylprop-2-enoate
CID 22898232
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 141031450
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
(1-cyclohexyl-2,2,4-trimethylcyclopentyl) 2-methylprop-2-enoate
CID 122533297

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The IUPAC name of (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (CID 20820775) is (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CC2CCC1(C)C2.
What is the InChIKey of (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The InChIKey is XPSQAKYATLCMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(2)11(14)15-13(4)8-10-5-6-12(13,3)7-10/h10H,1,5-8H2,2-4H3.
What are the key properties of (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate has a molecular weight of 208.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 20820775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).