ethyl 4,4,4-triethoxy-3-methylbutanoate

C13H26O5 — CID 13452379

IUPACethyl 4,4,4-triethoxy-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(OCC)(OCC)OCC
InChIInChI=1S/C13H26O5/c1-6-15-12(14)10-11(5)13(16-7-2,17-8-3)18-9-4/h11H,6-10H2,1-5H3
InChIKeyRRDPITRYKLBAMI-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.34
Rot. Bonds10

About ethyl 4,4,4-triethoxy-3-methylbutanoate

ethyl 4,4,4-triethoxy-3-methylbutanoate (PubChem CID 13452379) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 4,4,4-triethoxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-triethoxy-3-methylbutanoate
PubChem CID13452379
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Nameethyl 4,4,4-triethoxy-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(OCC)(OCC)OCC
InChIInChI=1S/C13H26O5/c1-6-15-12(14)10-11(5)13(16-7-2,17-8-3)18-9-4/h11H,6-10H2,1-5H3
InChIKeyRRDPITRYKLBAMI-UHFFFAOYSA-N
XLogP2.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 4,4,4-triethoxy-3-methylbutanoate?
The IUPAC name of ethyl 4,4,4-triethoxy-3-methylbutanoate (CID 13452379) is ethyl 4,4,4-triethoxy-3-methylbutanoate.
What is the SMILES notation for ethyl 4,4,4-triethoxy-3-methylbutanoate?
The canonical SMILES for ethyl 4,4,4-triethoxy-3-methylbutanoate is CCOC(=O)CC(C)C(OCC)(OCC)OCC.
What is the InChIKey of ethyl 4,4,4-triethoxy-3-methylbutanoate?
The InChIKey is RRDPITRYKLBAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5/c1-6-15-12(14)10-11(5)13(16-7-2,17-8-3)18-9-4/h11H,6-10H2,1-5H3.
What are the key properties of ethyl 4,4,4-triethoxy-3-methylbutanoate?
ethyl 4,4,4-triethoxy-3-methylbutanoate has a molecular weight of 262.35 g/mol, XLogP of 2.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-triethoxy-3-methylbutanoate is sourced from PubChem (CID 13452379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).