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

C17H28O3Sn — CID 134875325

IUPACmethyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(C/C=C(\C)[Sn](C)(C)C)CC(=O)C=C1C(C)C
InChIInChI=1S/C14H19O3.3CH3.Sn/c1-5-6-7-14(13(16)17-4)9-11(15)8-12(14)10(2)3;;;;/h6,8,10H,7,9H2,1-4H3;3*1H3;
InChIKeyCIAXBPMRDSOSTA-UHFFFAOYSA-N
MW399.12 g/mol
LogP3.91
Rot. Bonds5

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

methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate (PubChem CID 134875325) has the molecular formula C17H28O3Sn and a molecular weight of 399.12 g/mol. Its IUPAC name is methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
PubChem CID134875325
Molecular FormulaC17H28O3Sn
Molecular Weight399.12 g/mol
Exact Mass400.11
IUPAC Namemethyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(C/C=C(\C)[Sn](C)(C)C)CC(=O)C=C1C(C)C
InChIInChI=1S/C14H19O3.3CH3.Sn/c1-5-6-7-14(13(16)17-4)9-11(15)8-12(14)10(2)3;;;;/h6,8,10H,7,9H2,1-4H3;3*1H3;
InChIKeyCIAXBPMRDSOSTA-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.12
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Methyl 2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylate
CID 10103758
3a,4,5,6,7,8-Hexahydro-3H-azulen-2-on-3a-carbonsauremethylester
CID 14065165
methyl (1S)-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]-4-oxocyclopent-2-ene-1-carboxylate
CID 49831682
methyl 2-methyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875235
methyl 2-ethyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875277
methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclohex-2-ene-1-carboxylate
CID 134875326
methyl 4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875415
methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875416
methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate
CID 134922680
Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 134973664
2-Cyclopentenone, 4-methoxycarbonyl-2,4-dimethyl-3-(3-methyl-7-oxo-1,3-octadienyl)-
CID 5378624
methyl (2E)-1-methyl-2-(4-methyl-2-oxopentylidene)cyclopentane-1-carboxylate
CID 101658202

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate (CID 134875325) is methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate is COC(=O)C1(C/C=C(\C)[Sn](C)(C)C)CC(=O)C=C1C(C)C.
What is the InChIKey of methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate?
The InChIKey is CIAXBPMRDSOSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O3.3CH3.Sn/c1-5-6-7-14(13(16)17-4)9-11(15)8-12(14)10(2)3;;;;/h6,8,10H,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]cyclopent-2-ene-1-carboxylate?
methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate has a molecular weight of 399.12 g/mol, XLogP of 3.91, 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]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 134875325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).