2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane

C26H47IO4Si — CID 10929915

IUPAC2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC=C(CC/C=C/[C@H](OCOCC[Si](C)(C)C)[C@H](C)/C=C/I)[C@H](C)CCOC1CCCCO1
InChIInChI=1S/C26H47IO4Si/c1-22(23(2)15-18-30-26-13-9-10-17-29-26)11-7-8-12-25(24(3)14-16-27)31-21-28-19-20-32(4,5)6/h8,12,14,16,23-26H,1,7,9-11,13,15,17-21H2,2-6H3/b12-8+,16-14+/t23-,24-,25+,26?/m1/s1
InChIKeyFZUBYROMBSNFIQ-JRZIMXTJSA-N
MW578.65 g/mol
LogP7.73
Rot. Bonds17

About 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane

2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 10929915) has the molecular formula C26H47IO4Si and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane
PubChem CID10929915
Molecular FormulaC26H47IO4Si
Molecular Weight578.65 g/mol
Exact Mass578.23
IUPAC Name2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC=C(CC/C=C/[C@H](OCOCC[Si](C)(C)C)[C@H](C)/C=C/I)[C@H](C)CCOC1CCCCO1
InChIInChI=1S/C26H47IO4Si/c1-22(23(2)15-18-30-26-13-9-10-17-29-26)11-7-8-12-25(24(3)14-16-27)31-21-28-19-20-32(4,5)6/h8,12,14,16,23-26H,1,7,9-11,13,15,17-21H2,2-6H3/b12-8+,16-14+/t23-,24-,25+,26?/m1/s1
InChIKeyFZUBYROMBSNFIQ-JRZIMXTJSA-N
XLogP7.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

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2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane
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2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2S)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
CID 99771932
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Frequently Asked Questions

What is the IUPAC name of 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane (CID 10929915) is 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane is C=C(CC/C=C/[C@H](OCOCC[Si](C)(C)C)[C@H](C)/C=C/I)[C@H](C)CCOC1CCCCO1.
What is the InChIKey of 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is FZUBYROMBSNFIQ-JRZIMXTJSA-N. The full InChI is InChI=1S/C26H47IO4Si/c1-22(23(2)15-18-30-26-13-9-10-17-29-26)11-7-8-12-25(24(3)14-16-27)31-21-28-19-20-32(4,5)6/h8,12,14,16,23-26H,1,7,9-11,13,15,17-21H2,2-6H3/b12-8+,16-14+/t23-,24-,25+,26?/m1/s1.
What are the key properties of 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane?
2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 578.65 g/mol, XLogP of 7.73, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E,3R,4S,5E,10R)-1-iodo-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodeca-1,5-dien-4-yl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 10929915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).