ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate

C22H42O2Sn — CID 11730175

IUPACethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate
SMILESCCCC[Sn](CCCC)(CCCC)CC(/C=C\C(=O)OCC)=C(C)C
InChIInChI=1S/C10H15O2.3C4H9.Sn/c1-5-12-10(11)7-6-9(4)8(2)3;3*1-3-4-2;/h6-7H,4-5H2,1-3H3;3*1,3-4H2,2H3;/b7-6-;;;;
InChIKeyGWMNZPFGLMSNSK-VSJPESBJSA-N
MW457.29 g/mol
LogP7.29
Rot. Bonds14

About ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate

ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate (PubChem CID 11730175) has the molecular formula C22H42O2Sn and a molecular weight of 457.29 g/mol. Its IUPAC name is ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate
PubChem CID11730175
Molecular FormulaC22H42O2Sn
Molecular Weight457.29 g/mol
Exact Mass458.22
IUPAC Nameethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate
SMILESCCCC[Sn](CCCC)(CCCC)CC(/C=C\C(=O)OCC)=C(C)C
InChIInChI=1S/C10H15O2.3C4H9.Sn/c1-5-12-10(11)7-6-9(4)8(2)3;3*1-3-4-2;/h6-7H,4-5H2,1-3H3;3*1,3-4H2,2H3;/b7-6-;;;;
InChIKeyGWMNZPFGLMSNSK-VSJPESBJSA-N
XLogP7.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate
CID 53428600
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(tributylstannylmethyl)but-3-enoate
CID 10982626
dibutyltin;diethyl (Z)-but-2-enedioate
CID 87233994
ethyl (2E,4E)-4-methylnona-2,4-dienoate
CID 121007726
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
CID 123552962
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670344
butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)
CID 173433002
tributyl(2,3-dimethylbut-2-enyl)stannane
CID 14226850

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate?
The IUPAC name of ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate (CID 11730175) is ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate?
The canonical SMILES for ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate is CCCC[Sn](CCCC)(CCCC)CC(/C=C\C(=O)OCC)=C(C)C.
What is the InChIKey of ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate?
The InChIKey is GWMNZPFGLMSNSK-VSJPESBJSA-N. The full InChI is InChI=1S/C10H15O2.3C4H9.Sn/c1-5-12-10(11)7-6-9(4)8(2)3;3*1-3-4-2;/h6-7H,4-5H2,1-3H3;3*1,3-4H2,2H3;/b7-6-;;;;.
What are the key properties of ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate?
ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate has a molecular weight of 457.29 g/mol, XLogP of 7.29, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate is sourced from PubChem (CID 11730175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).