methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate

C16H26O3Sn — CID 134875253

IUPACmethyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(C/C=C(\C)[Sn](C)(C)C)CCC(=O)C=C1C
InChIInChI=1S/C13H17O3.3CH3.Sn/c1-4-5-7-13(12(15)16-3)8-6-11(14)9-10(13)2;;;;/h5,9H,6-8H2,1-3H3;3*1H3;
InChIKeyCZTHGKHOAMCNSN-UHFFFAOYSA-N
MW385.09 g/mol
LogP3.67
Rot. Bonds4

About methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate

methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate (PubChem CID 134875253) has the molecular formula C16H26O3Sn and a molecular weight of 385.09 g/mol. Its IUPAC name is methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate
PubChem CID134875253
Molecular FormulaC16H26O3Sn
Molecular Weight385.09 g/mol
Exact Mass386.09
IUPAC Namemethyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(C/C=C(\C)[Sn](C)(C)C)CCC(=O)C=C1C
InChIInChI=1S/C13H17O3.3CH3.Sn/c1-4-5-7-13(12(15)16-3)8-6-11(14)9-10(13)2;;;;/h5,9H,6-8H2,1-3H3;3*1H3;
InChIKeyCZTHGKHOAMCNSN-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.09
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-Carbethoxy-3-methyl-2-cyclohexen-1-one
CID 79020
ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester
CID 91120
Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
Ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylatato
CID 223002
Methyl 2-methyl-4-oxocyclohex-2-enecarboxylate
CID 11019249
Methyl 1-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 12563054

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate (CID 134875253) is methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate is COC(=O)C1(C/C=C(\C)[Sn](C)(C)C)CCC(=O)C=C1C.
What is the InChIKey of methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
The InChIKey is CZTHGKHOAMCNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O3.3CH3.Sn/c1-4-5-7-13(12(15)16-3)8-6-11(14)9-10(13)2;;;;/h5,9H,6-8H2,1-3H3;3*1H3;.
What are the key properties of methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate has a molecular weight of 385.09 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134875253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).