ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate

C25H44O2Sn — CID 10601293

IUPACethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate
SMILESCCCC[Sn](/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C13H17O2.3C4H9.Sn/c1-5-11(3)8-7-9-12(4)10-13(14)15-6-2;3*1-3-4-2;/h1,5,7-10H,6H2,2-4H3;3*1,3-4H2,2H3;/b5-1?,9-7+,11-8+,12-10+;;;;
InChIKeyJIJFONRYDPCRTA-GQTMLXNTSA-N
MW495.34 g/mol
LogP7.94
Rot. Bonds15

About ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate (PubChem CID 10601293) has the molecular formula C25H44O2Sn and a molecular weight of 495.34 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate
PubChem CID10601293
Molecular FormulaC25H44O2Sn
Molecular Weight495.34 g/mol
Exact Mass496.24
IUPAC Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate
SMILESCCCC[Sn](/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C13H17O2.3C4H9.Sn/c1-5-11(3)8-7-9-12(4)10-13(14)15-6-2;3*1-3-4-2;/h1,5,7-10H,6H2,2-4H3;3*1,3-4H2,2H3;/b5-1?,9-7+,11-8+,12-10+;;;;
InChIKeyJIJFONRYDPCRTA-GQTMLXNTSA-N
XLogP7.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 57.94
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate (CID 10601293) is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate is CCCC[Sn](/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC)(CCCC)CCCC.
What is the InChIKey of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate?
The InChIKey is JIJFONRYDPCRTA-GQTMLXNTSA-N. The full InChI is InChI=1S/C13H17O2.3C4H9.Sn/c1-5-11(3)8-7-9-12(4)10-13(14)15-6-2;3*1-3-4-2;/h1,5,7-10H,6H2,2-4H3;3*1,3-4H2,2H3;/b5-1?,9-7+,11-8+,12-10+;;;;.
What are the key properties of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate has a molecular weight of 495.34 g/mol, XLogP of 7.94, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-tributylstannylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 10601293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).