methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate

C22H42O4Sn — CID 11081459

IUPACmethyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)OC)COC1CCCCO1
InChIInChI=1S/C10H15O4.3C4H9.Sn/c1-12-9(11)5-4-8-14-10-6-2-3-7-13-10;3*1-3-4-2;/h5,10H,2-3,6-8H2,1H3;3*1,3-4H2,2H3;
InChIKeyYDWIIXKDBZRPCK-UHFFFAOYSA-N
MW489.29 g/mol
LogP6.02
Rot. Bonds14

About methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate

methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate (PubChem CID 11081459) has the molecular formula C22H42O4Sn and a molecular weight of 489.29 g/mol. Its IUPAC name is methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
PubChem CID11081459
Molecular FormulaC22H42O4Sn
Molecular Weight489.29 g/mol
Exact Mass490.21
IUPAC Namemethyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)OC)COC1CCCCO1
InChIInChI=1S/C10H15O4.3C4H9.Sn/c1-12-9(11)5-4-8-14-10-6-2-3-7-13-10;3*1-3-4-2;/h5,10H,2-3,6-8H2,1H3;3*1,3-4H2,2H3;
InChIKeyYDWIIXKDBZRPCK-UHFFFAOYSA-N
XLogP6.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.29
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
ethyl (E)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
CID 11107104
methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate
CID 10676696
ethyl (2E,4E,6E,8E)-10-(oxan-2-yloxy)deca-2,4,6,8-tetraenoate
CID 11483205
methyl (E)-5-(oxan-2-yloxy)-2-tributylstannylpent-2-enoate
CID 134865803
3-Methylbut-2-enoic acid, tetrahydropyran-2-yl ester
CID 559131
Methyl (2Z)-4-(tetrahydro-2H-pyran-2-yloxy)-2-butenoate
CID 5369208
methyl (E)-3-(oxan-2-yloxy)but-2-enoate
CID 10330403
methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate
CID 10977872
2-Butenoic acid, 4-[(tetrahydro-2H-pyran-2-yl)oxy]-, methyl ester, (Z)-
CID 559171
[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 10353730
(E)-3-methyl-4-(tetrahydro-2H-pyran-2-yloxy)but-2-enyl acetate
CID 11096364

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate?
The IUPAC name of methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate (CID 11081459) is methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate is CCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)OC)COC1CCCCO1.
What is the InChIKey of methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate?
The InChIKey is YDWIIXKDBZRPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O4.3C4H9.Sn/c1-12-9(11)5-4-8-14-10-6-2-3-7-13-10;3*1-3-4-2;/h5,10H,2-3,6-8H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate?
methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate has a molecular weight of 489.29 g/mol, XLogP of 6.02, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate is sourced from PubChem (CID 11081459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).