4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol

C18H41NO5Si — CID 87195185

IUPAC4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol
SMILESCCO[Si](CCC(C)(C)CN)(OCC)OC(C)(CCCO)CCCO
InChIInChI=1S/C18H41NO5Si/c1-6-22-25(23-7-2,15-12-17(3,4)16-19)24-18(5,10-8-13-20)11-9-14-21/h20-21H,6-16,19H2,1-5H3
InChIKeyDPHPFGRBPBDIGP-UHFFFAOYSA-N
MW379.61 g/mol
LogP2.69
Rot. Bonds16

About 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol

4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol (PubChem CID 87195185) has the molecular formula C18H41NO5Si and a molecular weight of 379.61 g/mol. Its IUPAC name is 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol.

Molecular Properties

Compound Name4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol
PubChem CID87195185
Molecular FormulaC18H41NO5Si
Molecular Weight379.61 g/mol
Exact Mass379.28
IUPAC Name4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol
SMILESCCO[Si](CCC(C)(C)CN)(OCC)OC(C)(CCCO)CCCO
InChIInChI=1S/C18H41NO5Si/c1-6-22-25(23-7-2,15-12-17(3,4)16-19)24-18(5,10-8-13-20)11-9-14-21/h20-21H,6-16,19H2,1-5H3
InChIKeyDPHPFGRBPBDIGP-UHFFFAOYSA-N
XLogP2.69
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol?
The IUPAC name of 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol (CID 87195185) is 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol.
What is the SMILES notation for 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol?
The canonical SMILES for 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol is CCO[Si](CCC(C)(C)CN)(OCC)OC(C)(CCCO)CCCO.
What is the InChIKey of 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol?
The InChIKey is DPHPFGRBPBDIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41NO5Si/c1-6-22-25(23-7-2,15-12-17(3,4)16-19)24-18(5,10-8-13-20)11-9-14-21/h20-21H,6-16,19H2,1-5H3.
What are the key properties of 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol?
4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol has a molecular weight of 379.61 g/mol, XLogP of 2.69, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3,3-dimethylbutyl)-diethoxysilyl]oxy-4-methylheptane-1,7-diol is sourced from PubChem (CID 87195185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).