ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate

C15H27IO2Sn — CID 14952156

IUPACethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate
SMILESC/C=C(/C(CC/C(I)=C\C)C(=O)OCC)[Sn](C)(C)C
InChIInChI=1S/C12H18IO2.3CH3.Sn/c1-4-7-10(12(14)15-6-3)8-9-11(13)5-2;;;;/h4-5,10H,6,8-9H2,1-3H3;3*1H3;/b7-4?,11-5+;;;;
InChIKeyDECFXIMBCMRXNO-WAFOMEJJSA-N
MW484.99 g/mol
LogP5.11
Rot. Bonds7

About ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate

ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate (PubChem CID 14952156) has the molecular formula C15H27IO2Sn and a molecular weight of 484.99 g/mol. Its IUPAC name is ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate
PubChem CID14952156
Molecular FormulaC15H27IO2Sn
Molecular Weight484.99 g/mol
Exact Mass486.01
IUPAC Nameethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate
SMILESC/C=C(/C(CC/C(I)=C\C)C(=O)OCC)[Sn](C)(C)C
InChIInChI=1S/C12H18IO2.3CH3.Sn/c1-4-7-10(12(14)15-6-3)8-9-11(13)5-2;;;;/h4-5,10H,6,8-9H2,1-3H3;3*1H3;/b7-4?,11-5+;;;;
InChIKeyDECFXIMBCMRXNO-WAFOMEJJSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate?
The IUPAC name of ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate (CID 14952156) is ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate.
What is the SMILES notation for ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate?
The canonical SMILES for ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate is C/C=C(/C(CC/C(I)=C\C)C(=O)OCC)[Sn](C)(C)C.
What is the InChIKey of ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate?
The InChIKey is DECFXIMBCMRXNO-WAFOMEJJSA-N. The full InChI is InChI=1S/C12H18IO2.3CH3.Sn/c1-4-7-10(12(14)15-6-3)8-9-11(13)5-2;;;;/h4-5,10H,6,8-9H2,1-3H3;3*1H3;/b7-4?,11-5+;;;;.
What are the key properties of ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate?
ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate has a molecular weight of 484.99 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-iodo-2-[(Z)-1-trimethylstannylprop-1-enyl]hept-5-enoate is sourced from PubChem (CID 14952156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).