(Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal

C22H43IO3Si — CID 89169961

IUPAC(Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal
SMILESCCCCOC[C@@H](/C=C(/C)[C@H](CC(I)CC=O)O[Si](CC)(CC)CC)CC
InChIInChI=1S/C22H43IO3Si/c1-7-12-15-25-18-20(8-2)16-19(6)22(17-21(23)13-14-24)26-27(9-3,10-4)11-5/h14,16,20-22H,7-13,15,17-18H2,1-6H3/b19-16-/t20-,21?,22+/m1/s1
InChIKeyJDDACXUQYVQZCB-AGBUXSPJSA-N
MW510.57 g/mol
LogP6.95
Rot. Bonds17

About (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal

(Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal (PubChem CID 89169961) has the molecular formula C22H43IO3Si and a molecular weight of 510.57 g/mol. Its IUPAC name is (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal.

Molecular Properties

Compound Name(Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal
PubChem CID89169961
Molecular FormulaC22H43IO3Si
Molecular Weight510.57 g/mol
Exact Mass510.20
IUPAC Name(Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal
SMILESCCCCOC[C@@H](/C=C(/C)[C@H](CC(I)CC=O)O[Si](CC)(CC)CC)CC
InChIInChI=1S/C22H43IO3Si/c1-7-12-15-25-18-20(8-2)16-19(6)22(17-21(23)13-14-24)26-27(9-3,10-4)11-5/h14,16,20-22H,7-13,15,17-18H2,1-6H3/b19-16-/t20-,21?,22+/m1/s1
InChIKeyJDDACXUQYVQZCB-AGBUXSPJSA-N
XLogP6.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal?
The IUPAC name of (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal (CID 89169961) is (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal.
What is the SMILES notation for (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal?
The canonical SMILES for (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal is CCCCOC[C@@H](/C=C(/C)[C@H](CC(I)CC=O)O[Si](CC)(CC)CC)CC.
What is the InChIKey of (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal?
The InChIKey is JDDACXUQYVQZCB-AGBUXSPJSA-N. The full InChI is InChI=1S/C22H43IO3Si/c1-7-12-15-25-18-20(8-2)16-19(6)22(17-21(23)13-14-24)26-27(9-3,10-4)11-5/h14,16,20-22H,7-13,15,17-18H2,1-6H3/b19-16-/t20-,21?,22+/m1/s1.
What are the key properties of (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal?
(Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal has a molecular weight of 510.57 g/mol, XLogP of 6.95, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal is sourced from PubChem (CID 89169961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).