methyl 3,3-diethoxybutanoate

C9H18O4 — CID 176648277

IUPACmethyl 3,3-diethoxybutanoate
SMILESCCOC(C)(CC(=O)OC)OCC
InChIInChI=1S/C9H18O4/c1-5-12-9(3,13-6-2)7-8(10)11-4/h5-7H2,1-4H3
InChIKeyHRZNQJMIUQGPLU-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.34
Rot. Bonds6

About methyl 3,3-diethoxybutanoate

methyl 3,3-diethoxybutanoate (PubChem CID 176648277) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is methyl 3,3-diethoxybutanoate.

Molecular Properties

Compound Namemethyl 3,3-diethoxybutanoate
PubChem CID176648277
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namemethyl 3,3-diethoxybutanoate
SMILESCCOC(C)(CC(=O)OC)OCC
InChIInChI=1S/C9H18O4/c1-5-12-9(3,13-6-2)7-8(10)11-4/h5-7H2,1-4H3
InChIKeyHRZNQJMIUQGPLU-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
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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Related Compounds

5,5-diethoxy-3-oxohexanoic acid
CID 175246383
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3,3-bis(diethoxyphosphoryl)butanoate
CID 10571418
methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium
CID 160630271
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
methyl 3-methyl-3-propylsulfanylbutanoate
CID 88577551
ethyl 4,4-diethoxypentanoate
CID 523027
methyl 3,3,4,4-tetramethylhex-5-ynoate
CID 123982611
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl 3-methyl-3-nitrosobutanoate
CID 552574

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-diethoxybutanoate?
The IUPAC name of methyl 3,3-diethoxybutanoate (CID 176648277) is methyl 3,3-diethoxybutanoate.
What is the SMILES notation for methyl 3,3-diethoxybutanoate?
The canonical SMILES for methyl 3,3-diethoxybutanoate is CCOC(C)(CC(=O)OC)OCC.
What is the InChIKey of methyl 3,3-diethoxybutanoate?
The InChIKey is HRZNQJMIUQGPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-5-12-9(3,13-6-2)7-8(10)11-4/h5-7H2,1-4H3.
What are the key properties of methyl 3,3-diethoxybutanoate?
methyl 3,3-diethoxybutanoate has a molecular weight of 190.24 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-diethoxybutanoate is sourced from PubChem (CID 176648277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).