1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate

C17H34O5Si — CID 89348221

IUPAC1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate
SMILESCCCCOC(=O)C[C@@H](CC(=O)OCC)CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C17H34O5Si/c1-7-9-10-22-16(19)12-14(11-15(18)21-8-2)13-17(3,4)23(5,6)20/h14,20H,7-13H2,1-6H3/t14-/m1/s1
InChIKeyMLPAMEFINAXTQZ-CQSZACIVSA-N
MW346.54 g/mol
LogP3.66
Rot. Bonds11

About 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate

1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate (PubChem CID 89348221) has the molecular formula C17H34O5Si and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate
PubChem CID89348221
Molecular FormulaC17H34O5Si
Molecular Weight346.54 g/mol
Exact Mass346.22
IUPAC Name1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate
SMILESCCCCOC(=O)C[C@@H](CC(=O)OCC)CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C17H34O5Si/c1-7-9-10-22-16(19)12-14(11-15(18)21-8-2)13-17(3,4)23(5,6)20/h14,20H,7-13H2,1-6H3/t14-/m1/s1
InChIKeyMLPAMEFINAXTQZ-CQSZACIVSA-N
XLogP3.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate?
The IUPAC name of 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate (CID 89348221) is 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate is CCCCOC(=O)C[C@@H](CC(=O)OCC)CC(C)(C)[Si](C)(C)O.
What is the InChIKey of 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate?
The InChIKey is MLPAMEFINAXTQZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H34O5Si/c1-7-9-10-22-16(19)12-14(11-15(18)21-8-2)13-17(3,4)23(5,6)20/h14,20H,7-13H2,1-6H3/t14-/m1/s1.
What are the key properties of 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate?
1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate has a molecular weight of 346.54 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-ethyl (3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pentanedioate is sourced from PubChem (CID 89348221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).