ethyl 3-(tributylstannylmethyl)but-3-enoate

C19H38O2Sn — CID 10982626

IUPACethyl 3-(tributylstannylmethyl)but-3-enoate
SMILESC=C(CC(=O)OCC)C[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C7H11O2.3C4H9.Sn/c1-4-9-7(8)5-6(2)3;3*1-3-4-2;/h2-5H2,1H3;3*1,3-4H2,2H3;
InChIKeyFRXLXIXRBPIUQJ-UHFFFAOYSA-N
MW417.22 g/mol
LogP6.34
Rot. Bonds14

About ethyl 3-(tributylstannylmethyl)but-3-enoate

ethyl 3-(tributylstannylmethyl)but-3-enoate (PubChem CID 10982626) has the molecular formula C19H38O2Sn and a molecular weight of 417.22 g/mol. Its IUPAC name is ethyl 3-(tributylstannylmethyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 3-(tributylstannylmethyl)but-3-enoate
PubChem CID10982626
Molecular FormulaC19H38O2Sn
Molecular Weight417.22 g/mol
Exact Mass418.19
IUPAC Nameethyl 3-(tributylstannylmethyl)but-3-enoate
SMILESC=C(CC(=O)OCC)C[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C7H11O2.3C4H9.Sn/c1-4-9-7(8)5-6(2)3;3*1-3-4-2;/h2-5H2,1H3;3*1,3-4H2,2H3;
InChIKeyFRXLXIXRBPIUQJ-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.22
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-tributylstannylacetate
CID 13096282
ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate
CID 11730175
butane;diethyl propanedioate
CID 87110467
ethyl 3-oxoheptanoate
CID 559036
4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl hexanoate;rhodium
CID 87383837
dibutyl 2-methylidenebutanedioate;diethyl decanedioate
CID 158717623
diethyl 6-methylideneundecanedioate
CID 57123077
(ethyl 3-hydroxypropanoate);hexane
CID 173284299
ethyl 3-(ethylamino)heptanoate
CID 65233712

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(tributylstannylmethyl)but-3-enoate?
The IUPAC name of ethyl 3-(tributylstannylmethyl)but-3-enoate (CID 10982626) is ethyl 3-(tributylstannylmethyl)but-3-enoate.
What is the SMILES notation for ethyl 3-(tributylstannylmethyl)but-3-enoate?
The canonical SMILES for ethyl 3-(tributylstannylmethyl)but-3-enoate is C=C(CC(=O)OCC)C[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of ethyl 3-(tributylstannylmethyl)but-3-enoate?
The InChIKey is FRXLXIXRBPIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2.3C4H9.Sn/c1-4-9-7(8)5-6(2)3;3*1-3-4-2;/h2-5H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl 3-(tributylstannylmethyl)but-3-enoate?
ethyl 3-(tributylstannylmethyl)but-3-enoate has a molecular weight of 417.22 g/mol, XLogP of 6.34, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(tributylstannylmethyl)but-3-enoate is sourced from PubChem (CID 10982626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).