3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol

C17H27ClO4Si — CID 66845638

IUPAC3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol
SMILESCC(CO)CO[Si]1(CCc2ccc(CCl)cc2)OCC(C)CO1
InChIInChI=1S/C17H27ClO4Si/c1-14(10-19)11-20-23(21-12-15(2)13-22-23)8-7-16-3-5-17(9-18)6-4-16/h3-6,14-15,19H,7-13H2,1-2H3
InChIKeyLXZPRDHBASBTDW-UHFFFAOYSA-N
MW358.94 g/mol
LogP3.23
Rot. Bonds8

About 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol

3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol (PubChem CID 66845638) has the molecular formula C17H27ClO4Si and a molecular weight of 358.94 g/mol. Its IUPAC name is 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol
PubChem CID66845638
Molecular FormulaC17H27ClO4Si
Molecular Weight358.94 g/mol
Exact Mass358.14
IUPAC Name3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol
SMILESCC(CO)CO[Si]1(CCc2ccc(CCl)cc2)OCC(C)CO1
InChIInChI=1S/C17H27ClO4Si/c1-14(10-19)11-20-23(21-12-15(2)13-22-23)8-7-16-3-5-17(9-18)6-4-16/h3-6,14-15,19H,7-13H2,1-2H3
InChIKeyLXZPRDHBASBTDW-UHFFFAOYSA-N
XLogP3.23
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol?
The IUPAC name of 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol (CID 66845638) is 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol is CC(CO)CO[Si]1(CCc2ccc(CCl)cc2)OCC(C)CO1.
What is the InChIKey of 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol?
The InChIKey is LXZPRDHBASBTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO4Si/c1-14(10-19)11-20-23(21-12-15(2)13-22-23)8-7-16-3-5-17(9-18)6-4-16/h3-6,14-15,19H,7-13H2,1-2H3.
What are the key properties of 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol?
3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol has a molecular weight of 358.94 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[4-(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol is sourced from PubChem (CID 66845638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).