(1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate

C16H22O3 — CID 59702400

IUPAC(1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CCC1(C)C2)C1C2COCC21
InChIInChI=1S/C16H22O3/c1-9(14-11-7-18-8-12(11)14)15(17)19-13-5-10-3-4-16(13,2)6-10/h10-14H,1,3-8H2,2H3
InChIKeyRQGXFSWWDFSUSZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.56
Rot. Bonds3

About (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate

(1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate (PubChem CID 59702400) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate.

Molecular Properties

Compound Name(1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate
PubChem CID59702400
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CCC1(C)C2)C1C2COCC21
InChIInChI=1S/C16H22O3/c1-9(14-11-7-18-8-12(11)14)15(17)19-13-5-10-3-4-16(13,2)6-10/h10-14H,1,3-8H2,2H3
InChIKeyRQGXFSWWDFSUSZ-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98523902
(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 142751751
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
(4-methyl-4-tricyclo[6.2.1.02,7]undecanyl) 2-methylprop-2-enoate
CID 22898232
(1S,5R)-N-methyl-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 67591291
2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 163106806
(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate
CID 59440492
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one
CID 103446328

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate?
The IUPAC name of (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate (CID 59702400) is (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate.
What is the SMILES notation for (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate?
The canonical SMILES for (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate is C=C(C(=O)OC1CC2CCC1(C)C2)C1C2COCC21.
What is the InChIKey of (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate?
The InChIKey is RQGXFSWWDFSUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-9(14-11-7-18-8-12(11)14)15(17)19-13-5-10-3-4-16(13,2)6-10/h10-14H,1,3-8H2,2H3.
What are the key properties of (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate?
(1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate is sourced from PubChem (CID 59702400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).