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

C15H27IO2Sn — CID 14952155

IUPACethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate
SMILESC/C=C(\I)CCC(C(=O)OCC)/C(=C\C)[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-IYKBSGLQSA-N
MW484.99 g/mol
LogP5.11
Rot. Bonds7

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

ethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate (PubChem CID 14952155) has the molecular formula C15H27IO2Sn and a molecular weight of 484.99 g/mol. Its IUPAC name is ethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate
PubChem CID14952155
Molecular FormulaC15H27IO2Sn
Molecular Weight484.99 g/mol
Exact Mass486.01
IUPAC Nameethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate
SMILESC/C=C(\I)CCC(C(=O)OCC)/C(=C\C)[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-IYKBSGLQSA-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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Related Compounds

diethyl 2-(iodomethyl)propanedioate
CID 71339629
1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate
CID 70677213
ethyl 2-(2-methylpropanoyl)-5-oxohexanoate
CID 86052500
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl (2R)-2-acetylpentanedioate
CID 6993985
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
triethyl pent-3-ene-1,1,3-tricarboxylate
CID 71335768
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
diethyl 2-(2-oxopentyl)propanedioate
CID 141107198

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate?
The IUPAC name of ethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate (CID 14952155) is ethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate.
What is the SMILES notation for ethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate?
The canonical SMILES for ethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate is C/C=C(\I)CCC(C(=O)OCC)/C(=C\C)[Sn](C)(C)C.
What is the InChIKey of ethyl (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate?
The InChIKey is DECFXIMBCMRXNO-IYKBSGLQSA-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 (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate?
ethyl (Z)-5-iodo-2-[(E)-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 (Z)-5-iodo-2-[(E)-1-trimethylstannylprop-1-enyl]hept-5-enoate is sourced from PubChem (CID 14952155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).