methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate

C22H26O3 — CID 88643387

IUPACmethyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate
SMILESCOC(=O)C(=CC12CCC(CC1=O)C2(C)C)/C(C)=C/c1ccccc1
InChIInChI=1S/C22H26O3/c1-15(12-16-8-6-5-7-9-16)18(20(24)25-4)14-22-11-10-17(13-19(22)23)21(22,2)3/h5-9,12,14,17H,10-11,13H2,1-4H3/b15-12+,18-14?
InChIKeyIGOLOOPWAFSKJT-AOTOKVBWSA-N
MW338.45 g/mol
LogP4.58
Rot. Bonds4

About methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate

methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate (PubChem CID 88643387) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate
PubChem CID88643387
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Namemethyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate
SMILESCOC(=O)C(=CC12CCC(CC1=O)C2(C)C)/C(C)=C/c1ccccc1
InChIInChI=1S/C22H26O3/c1-15(12-16-8-6-5-7-9-16)18(20(24)25-4)14-22-11-10-17(13-19(22)23)21(22,2)3/h5-9,12,14,17H,10-11,13H2,1-4H3/b15-12+,18-14?
InChIKeyIGOLOOPWAFSKJT-AOTOKVBWSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 22899559
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium
CID 54524288
(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 95565461
7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one
CID 54240534
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11084219
4-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 54455973
4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 21465772
phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 18834306
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate
CID 67127401

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate?
The IUPAC name of methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate (CID 88643387) is methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate is COC(=O)C(=CC12CCC(CC1=O)C2(C)C)/C(C)=C/c1ccccc1.
What is the InChIKey of methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate?
The InChIKey is IGOLOOPWAFSKJT-AOTOKVBWSA-N. The full InChI is InChI=1S/C22H26O3/c1-15(12-16-8-6-5-7-9-16)18(20(24)25-4)14-22-11-10-17(13-19(22)23)21(22,2)3/h5-9,12,14,17H,10-11,13H2,1-4H3/b15-12+,18-14?.
What are the key properties of methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate?
methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate has a molecular weight of 338.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate is sourced from PubChem (CID 88643387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).