1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate

C12H16O2 — CID 139921218

IUPAC1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)C3C2
InChIInChI=1S/C12H16O2/c1-7(2)11(13)14-12-4-8-3-9(5-12)10(8)6-12/h8-10H,1,3-6H2,2H3
InChIKeyGCZKIEPUPZZHRW-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.29
Rot. Bonds2

About 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate

1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate (PubChem CID 139921218) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
PubChem CID139921218
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)C3C2
InChIInChI=1S/C12H16O2/c1-7(2)11(13)14-12-4-8-3-9(5-12)10(8)6-12/h8-10H,1,3-6H2,2H3
InChIKeyGCZKIEPUPZZHRW-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.29
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-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
(4-methyl-4-tricyclo[6.2.1.02,7]undecanyl) 2-methylprop-2-enoate
CID 22898232
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate
CID 130332824
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 66596120
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
(6-methyl-1-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 22138483
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
(4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 22898229
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894

Frequently Asked Questions

What is the IUPAC name of 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate?
The IUPAC name of 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate (CID 139921218) is 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate?
The canonical SMILES for 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C1)C3C2.
What is the InChIKey of 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate?
The InChIKey is GCZKIEPUPZZHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-7(2)11(13)14-12-4-8-3-9(5-12)10(8)6-12/h8-10H,1,3-6H2,2H3.
What are the key properties of 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate?
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate has a molecular weight of 192.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate is sourced from PubChem (CID 139921218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).