methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate

C29H56O4Sn — CID 78005541

IUPACmethyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)C(=CC(=O)OC)CCCCCCCCOC1CCCCO1
InChIInChI=1S/C17H29O4.3C4H9.Sn/c1-19-16(18)12-8-6-4-2-3-5-7-10-14-20-17-13-9-11-15-21-17;3*1-3-4-2;/h12,17H,2-7,9-11,13-15H2,1H3;3*1,3-4H2,2H3;
InChIKeyADYOETUEBWLTKZ-UHFFFAOYSA-N
MW587.47 g/mol
LogP8.75
Rot. Bonds21

About methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate

methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate (PubChem CID 78005541) has the molecular formula C29H56O4Sn and a molecular weight of 587.47 g/mol. Its IUPAC name is methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate.

Molecular Properties

Compound Namemethyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate
PubChem CID78005541
Molecular FormulaC29H56O4Sn
Molecular Weight587.47 g/mol
Exact Mass588.32
IUPAC Namemethyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)C(=CC(=O)OC)CCCCCCCCOC1CCCCO1
InChIInChI=1S/C17H29O4.3C4H9.Sn/c1-19-16(18)12-8-6-4-2-3-5-7-10-14-20-17-13-9-11-15-21-17;3*1-3-4-2;/h12,17H,2-7,9-11,13-15H2,1H3;3*1,3-4H2,2H3;
InChIKeyADYOETUEBWLTKZ-UHFFFAOYSA-N
XLogP8.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.47
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
2-octacosoxyoxane
CID 11214102
methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
N-(oxan-2-yloxy)hexanamide
CID 142707517
2-[10-(2-butylcyclopropen-1-yl)decoxy]oxane
CID 10688292
1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one
CID 121355402
(2S)-2-tridec-6-ynoxyoxane
CID 124565996

Frequently Asked Questions

What is the IUPAC name of methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate?
The IUPAC name of methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate (CID 78005541) is methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate.
What is the SMILES notation for methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate?
The canonical SMILES for methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate is CCCC[Sn](CCCC)(CCCC)C(=CC(=O)OC)CCCCCCCCOC1CCCCO1.
What is the InChIKey of methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate?
The InChIKey is ADYOETUEBWLTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O4.3C4H9.Sn/c1-19-16(18)12-8-6-4-2-3-5-7-10-14-20-17-13-9-11-15-21-17;3*1-3-4-2;/h12,17H,2-7,9-11,13-15H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate?
methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate has a molecular weight of 587.47 g/mol, XLogP of 8.75, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate is sourced from PubChem (CID 78005541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).