dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate

C21H33F3O4Sn — CID 171932379

IUPACdimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C(=O)OC)=C(/C#CC(F)(F)F)C(=O)OC
InChIInChI=1S/C9H6F3O4.3C4H9.Sn/c1-15-7(13)5-6(8(14)16-2)3-4-9(10,11)12;3*1-3-4-2;/h1-2H3;3*1,3-4H2,2H3;
InChIKeyVDGGMMIOFWKVAO-UHFFFAOYSA-N
MW525.20 g/mol
LogP5.58
Rot. Bonds12

About dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate

dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate (PubChem CID 171932379) has the molecular formula C21H33F3O4Sn and a molecular weight of 525.20 g/mol. Its IUPAC name is dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate
PubChem CID171932379
Molecular FormulaC21H33F3O4Sn
Molecular Weight525.20 g/mol
Exact Mass526.14
IUPAC Namedimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C(=O)OC)=C(/C#CC(F)(F)F)C(=O)OC
InChIInChI=1S/C9H6F3O4.3C4H9.Sn/c1-15-7(13)5-6(8(14)16-2)3-4-9(10,11)12;3*1-3-4-2;/h1-2H3;3*1,3-4H2,2H3;
InChIKeyVDGGMMIOFWKVAO-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.20
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate
CID 177411770
methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate
CID 11454851
(E)-2,3-bis(tributylstannyl)but-2-enedioate
CID 20836476
methyl (2Z,4Z)-2-tributylstannylhexa-2,4-dienoate
CID 134940806
ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate
CID 11204420
[dibutyl(propyl)stannyl]formic acid
CID 88843444
tributyl-[(Z)-5,5,5-trifluoro-2-(4-phenylphenyl)pent-1-en-3-ynyl]stannane
CID 171932376
tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 177479972
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
methyl 2-[diethoxyphosphoryl(difluoro)methyl]prop-2-enoate
CID 10778546
tert-butyl N-[(Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tributylstannylbut-2-enyl]carbamate
CID 177390439

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate (CID 171932379) is dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate is CCCC[Sn](CCCC)(CCCC)/C(C(=O)OC)=C(/C#CC(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate?
The InChIKey is VDGGMMIOFWKVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3O4.3C4H9.Sn/c1-15-7(13)5-6(8(14)16-2)3-4-9(10,11)12;3*1-3-4-2;/h1-2H3;3*1,3-4H2,2H3;.
What are the key properties of dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate?
dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate has a molecular weight of 525.20 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate is sourced from PubChem (CID 171932379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).