methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C14H20O4 — CID 143139267

IUPACmethyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC2CC1C(C(=O)OC)C2C
InChIInChI=1S/C14H20O4/c1-7(2)13(15)18-11-6-9-5-10(11)12(8(9)3)14(16)17-4/h8-12H,1,5-6H2,2-4H3
InChIKeyYVUZJFQMSLULDC-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.94
Rot. Bonds3

About methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 143139267) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID143139267
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC2CC1C(C(=O)OC)C2C
InChIInChI=1S/C14H20O4/c1-7(2)13(15)18-11-6-9-5-10(11)12(8(9)3)14(16)17-4/h8-12H,1,5-6H2,2-4H3
InChIKeyYVUZJFQMSLULDC-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116229
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 121423123
3-(2-methylprop-2-enoyloxy)cyclobutane-1,2-dicarboxylic acid
CID 67023090
[(1R)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl] 2-methylprop-2-enoate
CID 18448252
(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 153303586
methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
CID 155431918
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493
[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
CID 126487493
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117
[(6R)-3-amino-8-tricyclo[5.2.1.02,6]dec-4-enyl] 2-methylprop-2-enoate
CID 118204435
(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
CID 58670484

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 143139267) is methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is C=C(C)C(=O)OC1CC2CC1C(C(=O)OC)C2C.
What is the InChIKey of methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YVUZJFQMSLULDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-7(2)13(15)18-11-6-9-5-10(11)12(8(9)3)14(16)17-4/h8-12H,1,5-6H2,2-4H3.
What are the key properties of methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 143139267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).