2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane

C21H39IO2Si — CID 10917789

IUPAC2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC=C(/C=C(\C)[C@H](CC)OCOCC[Si](C)(C)C)C[C@H](C)/C=C(\C)CI
InChIInChI=1S/C21H39IO2Si/c1-9-21(24-16-23-10-11-25(6,7)8)20(5)14-18(3)12-17(2)13-19(4)15-22/h13-14,17,21H,3,9-12,15-16H2,1-2,4-8H3/b19-13+,20-14+/t17-,21-/m0/s1
InChIKeyMFUGIXHXRNWSFL-JNAIGSAOSA-N
MW478.53 g/mol
LogP7.00
Rot. Bonds13

About 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane

2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 10917789) has the molecular formula C21H39IO2Si and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane
PubChem CID10917789
Molecular FormulaC21H39IO2Si
Molecular Weight478.53 g/mol
Exact Mass478.18
IUPAC Name2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC=C(/C=C(\C)[C@H](CC)OCOCC[Si](C)(C)C)C[C@H](C)/C=C(\C)CI
InChIInChI=1S/C21H39IO2Si/c1-9-21(24-16-23-10-11-25(6,7)8)20(5)14-18(3)12-17(2)13-19(4)15-22/h13-14,17,21H,3,9-12,15-16H2,1-2,4-8H3/b19-13+,20-14+/t17-,21-/m0/s1
InChIKeyMFUGIXHXRNWSFL-JNAIGSAOSA-N
XLogP7.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane (CID 10917789) is 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane is C=C(/C=C(\C)[C@H](CC)OCOCC[Si](C)(C)C)C[C@H](C)/C=C(\C)CI.
What is the InChIKey of 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is MFUGIXHXRNWSFL-JNAIGSAOSA-N. The full InChI is InChI=1S/C21H39IO2Si/c1-9-21(24-16-23-10-11-25(6,7)8)20(5)14-18(3)12-17(2)13-19(4)15-22/h13-14,17,21H,3,9-12,15-16H2,1-2,4-8H3/b19-13+,20-14+/t17-,21-/m0/s1.
What are the key properties of 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane?
2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 478.53 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4E,8S,9E)-11-iodo-4,8,10-trimethyl-6-methylideneundeca-4,9-dien-3-yl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 10917789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).