2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid

C13H16O4 — CID 149466474

IUPAC2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid
SMILESC=C(C)C(=O)OC12CC1C1CC2CC1C(=O)O
InChIInChI=1S/C13H16O4/c1-6(2)12(16)17-13-5-10(13)8-3-7(13)4-9(8)11(14)15/h7-10H,1,3-5H2,2H3,(H,14,15)
InChIKeyZANAULCGBNDGEQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.61
Rot. Bonds3

About 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid

2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid (PubChem CID 149466474) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid
PubChem CID149466474
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid
SMILESC=C(C)C(=O)OC12CC1C1CC2CC1C(=O)O
InChIInChI=1S/C13H16O4/c1-6(2)12(16)17-13-5-10(13)8-3-7(13)4-9(8)11(14)15/h7-10H,1,3-5H2,2H3,(H,14,15)
InChIKeyZANAULCGBNDGEQ-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[8-(methoxymethyl)-2-tricyclo[3.2.1.02,4]octanyl] 2-methylprop-2-enoate
CID 90127678
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
(1-cyclopropyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533362
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
(1-cyclohexyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533389
(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
CID 122533391
(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate
CID 164546618
(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
CID 98513301
(6-methyl-1-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 22138483
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 153303586

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid (CID 149466474) is 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid is C=C(C)C(=O)OC12CC1C1CC2CC1C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The InChIKey is ZANAULCGBNDGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6(2)12(16)17-13-5-10(13)8-3-7(13)4-9(8)11(14)15/h7-10H,1,3-5H2,2H3,(H,14,15).
What are the key properties of 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid?
2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid is sourced from PubChem (CID 149466474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).