ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate

C15H29IO3Si — CID 11315885

IUPACethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate
SMILESCCOC(=O)C[C@H](C/C=C/I)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C15H29IO3Si/c1-6-18-15(17)12-14(10-9-11-16)19-20(7-2,8-3)13(4)5/h9,11,13-14H,6-8,10,12H2,1-5H3/b11-9+/t14-/m0/s1
InChIKeyOULGLCMVPSDUBY-MARXPDLDSA-N
MW412.38 g/mol
LogP5.06
Rot. Bonds10

About ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate

ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate (PubChem CID 11315885) has the molecular formula C15H29IO3Si and a molecular weight of 412.38 g/mol. Its IUPAC name is ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate
PubChem CID11315885
Molecular FormulaC15H29IO3Si
Molecular Weight412.38 g/mol
Exact Mass412.09
IUPAC Nameethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate
SMILESCCOC(=O)C[C@H](C/C=C/I)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C15H29IO3Si/c1-6-18-15(17)12-14(10-9-11-16)19-20(7-2,8-3)13(4)5/h9,11,13-14H,6-8,10,12H2,1-5H3/b11-9+/t14-/m0/s1
InChIKeyOULGLCMVPSDUBY-MARXPDLDSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3(R)-(tert-butyldimethylsilyloxy)-5-hexenoate
CID 11065603
(R)-Methyl 3-((tert-butyldimethylsilyl)oxy)hex-5-enoate
CID 14926558
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 10901749
[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 11966878
Methyl 3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72741311
Ethyl 3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 85308645
ethyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxyhept-5-enoate
CID 173554108
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enoate
CID 10861578
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enoate
CID 11808289
3-[ethenyl(dimethyl)silyl]oxyhex-5-enyl (Z)-5-iodopent-4-enoate
CID 46939260
2-(2,2-dimethyl-5,6-dihydrooxasilin-6-yl)ethyl (Z)-5-iodopent-4-enoate
CID 46939261

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate?
The IUPAC name of ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate (CID 11315885) is ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate.
What is the SMILES notation for ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate?
The canonical SMILES for ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate is CCOC(=O)C[C@H](C/C=C/I)O[Si](CC)(CC)C(C)C.
What is the InChIKey of ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate?
The InChIKey is OULGLCMVPSDUBY-MARXPDLDSA-N. The full InChI is InChI=1S/C15H29IO3Si/c1-6-18-15(17)12-14(10-9-11-16)19-20(7-2,8-3)13(4)5/h9,11,13-14H,6-8,10,12H2,1-5H3/b11-9+/t14-/m0/s1.
What are the key properties of ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate?
ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate has a molecular weight of 412.38 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate is sourced from PubChem (CID 11315885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).