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

C18H30O3Sn — CID 134875326

IUPACmethyl 4-oxo-2-propan-2-yl-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(C)C
InChIInChI=1S/C15H21O3.3CH3.Sn/c1-5-6-8-15(14(17)18-4)9-7-12(16)10-13(15)11(2)3;;;;/h6,10-11H,7-9H2,1-4H3;3*1H3;
InChIKeyFJXWOQFPNAFEIO-UHFFFAOYSA-N
MW413.15 g/mol
LogP4.30
Rot. Bonds5

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

methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate (PubChem CID 134875326) has the molecular formula C18H30O3Sn and a molecular weight of 413.15 g/mol. Its IUPAC name is methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate
PubChem CID134875326
Molecular FormulaC18H30O3Sn
Molecular Weight413.15 g/mol
Exact Mass414.12
IUPAC Namemethyl 4-oxo-2-propan-2-yl-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(C)C
InChIInChI=1S/C15H21O3.3CH3.Sn/c1-5-6-8-15(14(17)18-4)9-7-12(16)10-13(15)11(2)3;;;;/h6,10-11H,7-9H2,1-4H3;3*1H3;
InChIKeyFJXWOQFPNAFEIO-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.15
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-oxo-2-propan-2-yl-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
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
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-(2-nonylidene-3-oxocyclopentyl)acetate
CID 145980257
Methyl 2-(2-octylidene-3-oxocyclopentyl)acetate
CID 145989790
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate (CID 134875326) is methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-oxo-2-propan-2-yl-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(C)C.
What is the InChIKey of methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
The InChIKey is FJXWOQFPNAFEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O3.3CH3.Sn/c1-5-6-8-15(14(17)18-4)9-7-12(16)10-13(15)11(2)3;;;;/h6,10-11H,7-9H2,1-4H3;3*1H3;.
What are the key properties of methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate has a molecular weight of 413.15 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134875326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).