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

C27H50O4Sn — CID 10053611

IUPACethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate
SMILESCCCC[Sn](CCCC)(CCCC)C(=CCOC1CCCCO1)CC/C=C/C(=O)OCC
InChIInChI=1S/C15H23O4.3C4H9.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;/h6,8,10,15H,2-4,7,9,11-13H2,1H3;3*1,3-4H2,2H3;/b8-5?,10-6+;;;;
InChIKeyDFSLLSCVEWBKSV-HZKYVPOESA-N
MW557.40 g/mol
LogP7.74
Rot. Bonds18

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

ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate (PubChem CID 10053611) has the molecular formula C27H50O4Sn and a molecular weight of 557.40 g/mol. Its IUPAC name is ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate
PubChem CID10053611
Molecular FormulaC27H50O4Sn
Molecular Weight557.40 g/mol
Exact Mass558.27
IUPAC Nameethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate
SMILESCCCC[Sn](CCCC)(CCCC)C(=CCOC1CCCCO1)CC/C=C/C(=O)OCC
InChIInChI=1S/C15H23O4.3C4H9.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;/h6,8,10,15H,2-4,7,9,11-13H2,1H3;3*1,3-4H2,2H3;/b8-5?,10-6+;;;;
InChIKeyDFSLLSCVEWBKSV-HZKYVPOESA-N
XLogP7.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.40
LogP ≤ 57.74
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

methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
CID 11081459
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
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
ethyl (2E,4E,6E,8E)-10-(oxan-2-yloxy)deca-2,4,6,8-tetraenoate
CID 11483205
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate?
The IUPAC name of ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate (CID 10053611) is ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate is CCCC[Sn](CCCC)(CCCC)C(=CCOC1CCCCO1)CC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate?
The InChIKey is DFSLLSCVEWBKSV-HZKYVPOESA-N. The full InChI is InChI=1S/C15H23O4.3C4H9.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;/h6,8,10,15H,2-4,7,9,11-13H2,1H3;3*1,3-4H2,2H3;/b8-5?,10-6+;;;;.
What are the key properties of ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate?
ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate has a molecular weight of 557.40 g/mol, XLogP of 7.74, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-8-(oxan-2-yloxy)-6-tributylstannylocta-2,6-dienoate is sourced from PubChem (CID 10053611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).