5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid

C9H17ClO4Si — CID 131727835

IUPAC5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid
SMILESCOC(=O)C(C)([SiH2]Cl)C(C)CCC(=O)O
InChIInChI=1S/C9H17ClO4Si/c1-6(4-5-7(11)12)9(2,15-10)8(13)14-3/h6H,4-5,15H2,1-3H3,(H,11,12)
InChIKeyNRBQKGIDUCTNMO-UHFFFAOYSA-N
MW252.77 g/mol
LogP1.16
Rot. Bonds6

About 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid

5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid (PubChem CID 131727835) has the molecular formula C9H17ClO4Si and a molecular weight of 252.77 g/mol. Its IUPAC name is 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid.

Molecular Properties

Compound Name5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid
PubChem CID131727835
Molecular FormulaC9H17ClO4Si
Molecular Weight252.77 g/mol
Exact Mass252.06
IUPAC Name5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid
SMILESCOC(=O)C(C)([SiH2]Cl)C(C)CCC(=O)O
InChIInChI=1S/C9H17ClO4Si/c1-6(4-5-7(11)12)9(2,15-10)8(13)14-3/h6H,4-5,15H2,1-3H3,(H,11,12)
InChIKeyNRBQKGIDUCTNMO-UHFFFAOYSA-N
XLogP1.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2,2,3-trimethylhexanedioic acid
CID 175059163
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
2-(hydroxymethyl)-2,3-dimethylhexanedioic acid
CID 91573436
6-(2-hydroxyethoxy)-4,5,5-trimethyl-6-oxohexanoic acid
CID 88734161
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
4-[(2-methoxy-2-methylpropyl)amino]pentanoic acid
CID 104759577
dimethyl 2,2,3-trimethyldecanedioate
CID 146264674
methyl 2,2,3,3,4-pentamethylundecanoate
CID 129069590
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
methyl 2,2,6-trimethyl-3-oxoheptanoate
CID 91150314
(4R)-4-hydroxy-5-methoxy-5-oxopentanoic acid
CID 92975324

Frequently Asked Questions

What is the IUPAC name of 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid?
The IUPAC name of 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid (CID 131727835) is 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid.
What is the SMILES notation for 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid?
The canonical SMILES for 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid is COC(=O)C(C)([SiH2]Cl)C(C)CCC(=O)O.
What is the InChIKey of 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid?
The InChIKey is NRBQKGIDUCTNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO4Si/c1-6(4-5-7(11)12)9(2,15-10)8(13)14-3/h6H,4-5,15H2,1-3H3,(H,11,12).
What are the key properties of 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid?
5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid has a molecular weight of 252.77 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosilyl-6-methoxy-4,5-dimethyl-6-oxohexanoic acid is sourced from PubChem (CID 131727835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).