methyl 3,3-dimethoxybutanoate

C7H14O4 — CID 10899001

IUPACmethyl 3,3-dimethoxybutanoate
SMILESCOC(=O)CC(C)(OC)OC
InChIInChI=1S/C7H14O4/c1-7(10-3,11-4)5-6(8)9-2/h5H2,1-4H3
InChIKeyLSORHVPHSFBPRZ-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.56
Rot. Bonds4

About methyl 3,3-dimethoxybutanoate

methyl 3,3-dimethoxybutanoate (PubChem CID 10899001) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is methyl 3,3-dimethoxybutanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethoxybutanoate
PubChem CID10899001
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Namemethyl 3,3-dimethoxybutanoate
SMILESCOC(=O)CC(C)(OC)OC
InChIInChI=1S/C7H14O4/c1-7(10-3,11-4)5-6(8)9-2/h5H2,1-4H3
InChIKeyLSORHVPHSFBPRZ-UHFFFAOYSA-N
XLogP0.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.56
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 3,3-dimethoxybutanoate?
The IUPAC name of methyl 3,3-dimethoxybutanoate (CID 10899001) is methyl 3,3-dimethoxybutanoate.
What is the SMILES notation for methyl 3,3-dimethoxybutanoate?
The canonical SMILES for methyl 3,3-dimethoxybutanoate is COC(=O)CC(C)(OC)OC.
What is the InChIKey of methyl 3,3-dimethoxybutanoate?
The InChIKey is LSORHVPHSFBPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-7(10-3,11-4)5-6(8)9-2/h5H2,1-4H3.
What are the key properties of methyl 3,3-dimethoxybutanoate?
methyl 3,3-dimethoxybutanoate has a molecular weight of 162.19 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethoxybutanoate is sourced from PubChem (CID 10899001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).