lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate

C27H49LiO4Sn — CID 10053610

IUPAClithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=[C-]/COC1CCCCO1)CC/C=C/C(=O)OCC.[Li+]
InChIInChI=1S/C15H22O4.3C4H9.Li.Sn/c1-2-17-14(16)10-6-4-3-5-8-12-18-15-11-7-9-13-19-15;3*1-3-4-2;;/h6,10,15H,2-4,7,9,11-13H2,1H3;3*1,3-4H2,2H3;;/q-1;;;;+1;/b10-6+;;;;;
InChIKeyNVXGLQJHHWRQET-BVIUUAOMSA-N
MW563.34 g/mol
LogP4.55
Rot. Bonds18

About lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate

lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate (PubChem CID 10053610) has the molecular formula C27H49LiO4Sn and a molecular weight of 563.34 g/mol. Its IUPAC name is lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate.

Molecular Properties

Compound Namelithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate
PubChem CID10053610
Molecular FormulaC27H49LiO4Sn
Molecular Weight563.34 g/mol
Exact Mass564.28
IUPAC Namelithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=[C-]/COC1CCCCO1)CC/C=C/C(=O)OCC.[Li+]
InChIInChI=1S/C15H22O4.3C4H9.Li.Sn/c1-2-17-14(16)10-6-4-3-5-8-12-18-15-11-7-9-13-19-15;3*1-3-4-2;;/h6,10,15H,2-4,7,9,11-13H2,1H3;3*1,3-4H2,2H3;;/q-1;;;;+1;/b10-6+;;;;;
InChIKeyNVXGLQJHHWRQET-BVIUUAOMSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
CID 11081459
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
ethyl (Z)-2-fluoro-6-(oxan-2-yloxy)hex-2-enoate
CID 10825238
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
(3E,5S,8R,11E,13S,16R)-8,16-dimethyl-5,13-bis(oxan-2-yloxy)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 11826942
methyl (E)-6-(oxan-2-yloxy)hex-4-enoate
CID 13860243
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 14214411
methyl (E)-6-(oxan-2-yloxy)hex-2-enoate
CID 14462366
tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate
CID 134859999
methyl (Z)-5-(oxan-2-yloxy)-2,3-bis(tributylstannyl)pent-2-enoate
CID 134865802

Frequently Asked Questions

What is the IUPAC name of lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate?
The IUPAC name of lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate (CID 10053610) is lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate.
What is the SMILES notation for lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate?
The canonical SMILES for lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate is CCCC[Sn](CCCC)(CCCC)/C(=[C-]/COC1CCCCO1)CC/C=C/C(=O)OCC.[Li+].
What is the InChIKey of lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate?
The InChIKey is NVXGLQJHHWRQET-BVIUUAOMSA-N. The full InChI is InChI=1S/C15H22O4.3C4H9.Li.Sn/c1-2-17-14(16)10-6-4-3-5-8-12-18-15-11-7-9-13-19-15;3*1-3-4-2;;/h6,10,15H,2-4,7,9,11-13H2,1H3;3*1,3-4H2,2H3;;/q-1;;;;+1;/b10-6+;;;;;.
What are the key properties of lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate?
lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate has a molecular weight of 563.34 g/mol, XLogP of 4.55, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate is sourced from PubChem (CID 10053610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).