methyl (3R)-5,5-dimethoxy-3-methylpentanoate

C9H18O4 — CID 642292

IUPACmethyl (3R)-5,5-dimethoxy-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CC(OC)OC
InChIInChI=1S/C9H18O4/c1-7(5-8(10)11-2)6-9(12-3)13-4/h7,9H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyMAIYVLTWZMNLIZ-ZETCQYMHSA-N
MW190.24 g/mol
LogP1.19
Rot. Bonds6

About methyl (3R)-5,5-dimethoxy-3-methylpentanoate

methyl (3R)-5,5-dimethoxy-3-methylpentanoate (PubChem CID 642292) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is methyl (3R)-5,5-dimethoxy-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5,5-dimethoxy-3-methylpentanoate
PubChem CID642292
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namemethyl (3R)-5,5-dimethoxy-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CC(OC)OC
InChIInChI=1S/C9H18O4/c1-7(5-8(10)11-2)6-9(12-3)13-4/h7,9H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyMAIYVLTWZMNLIZ-ZETCQYMHSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5,5-dimethoxy-3-methylpentanoate?
The IUPAC name of methyl (3R)-5,5-dimethoxy-3-methylpentanoate (CID 642292) is methyl (3R)-5,5-dimethoxy-3-methylpentanoate.
What is the SMILES notation for methyl (3R)-5,5-dimethoxy-3-methylpentanoate?
The canonical SMILES for methyl (3R)-5,5-dimethoxy-3-methylpentanoate is COC(=O)C[C@H](C)CC(OC)OC.
What is the InChIKey of methyl (3R)-5,5-dimethoxy-3-methylpentanoate?
The InChIKey is MAIYVLTWZMNLIZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18O4/c1-7(5-8(10)11-2)6-9(12-3)13-4/h7,9H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of methyl (3R)-5,5-dimethoxy-3-methylpentanoate?
methyl (3R)-5,5-dimethoxy-3-methylpentanoate has a molecular weight of 190.24 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5,5-dimethoxy-3-methylpentanoate is sourced from PubChem (CID 642292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).