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

C17H26O3Sn — CID 134875417

IUPACmethyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate
SMILESC=CC1=CC(=O)CCC1(C/C=C(\C)[Sn](C)(C)C)C(=O)OC
InChIInChI=1S/C14H17O3.3CH3.Sn/c1-4-6-8-14(13(16)17-3)9-7-12(15)10-11(14)5-2;;;;/h5-6,10H,2,7-9H2,1,3H3;3*1H3;
InChIKeySFVRZWUXMNWLEQ-UHFFFAOYSA-N
MW397.10 g/mol
LogP3.83
Rot. Bonds5

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

methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate (PubChem CID 134875417) has the molecular formula C17H26O3Sn and a molecular weight of 397.10 g/mol. Its IUPAC name is methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate
PubChem CID134875417
Molecular FormulaC17H26O3Sn
Molecular Weight397.10 g/mol
Exact Mass398.09
IUPAC Namemethyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate
SMILESC=CC1=CC(=O)CCC1(C/C=C(\C)[Sn](C)(C)C)C(=O)OC
InChIInChI=1S/C14H17O3.3CH3.Sn/c1-4-6-8-14(13(16)17-3)9-7-12(15)10-11(14)5-2;;;;/h5-6,10H,2,7-9H2,1,3H3;3*1H3;
InChIKeySFVRZWUXMNWLEQ-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.10
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Trisporic acid
CID 6450220
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
Methyl 2-methyl-4-oxocyclohex-2-enecarboxylate
CID 11019249
Methyl 1-(3-oxobutyl)cyclohexa-2,5-diene-1-carboxylate
CID 85648478
2-Cyclohexen-1-one-4-carboxylic acid, 4-(3,7-dimethyl-2,6-octadien-1-yl)-3-methyl-, ethyl ester, (E)-
CID 5374864
Methyl 2,6,6-trimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 68133032
methyl (1S)-2-(3-methoxy-3-oxopropyl)-1-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 10634673
Methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate
CID 11116965
Ethyl 1,2-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 11171576

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate (CID 134875417) is methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate is C=CC1=CC(=O)CCC1(C/C=C(\C)[Sn](C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
The InChIKey is SFVRZWUXMNWLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O3.3CH3.Sn/c1-4-6-8-14(13(16)17-3)9-7-12(15)10-11(14)5-2;;;;/h5-6,10H,2,7-9H2,1,3H3;3*1H3;.
What are the key properties of methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate?
methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate has a molecular weight of 397.10 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134875417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).