ethyl 4,4-diethoxypentanoate

C11H22O4 — CID 523027

IUPACethyl 4,4-diethoxypentanoate
SMILESCCOC(=O)CCC(C)(OCC)OCC
InChIInChI=1S/C11H22O4/c1-5-13-10(12)8-9-11(4,14-6-2)15-7-3/h5-9H2,1-4H3
InChIKeyJWMRPSYVFUZQCJ-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.12
Rot. Bonds8

About ethyl 4,4-diethoxypentanoate

ethyl 4,4-diethoxypentanoate (PubChem CID 523027) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is ethyl 4,4-diethoxypentanoate.

Molecular Properties

Compound Nameethyl 4,4-diethoxypentanoate
PubChem CID523027
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nameethyl 4,4-diethoxypentanoate
SMILESCCOC(=O)CCC(C)(OCC)OCC
InChIInChI=1S/C11H22O4/c1-5-13-10(12)8-9-11(4,14-6-2)15-7-3/h5-9H2,1-4H3
InChIKeyJWMRPSYVFUZQCJ-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.12
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

ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 4-hydroxy-4,6-dimethylhept-5-enoate
CID 66323403
ethyl 4-hydroperoxy-4-hydroxypentanoate
CID 12522765
ethyl 5,5,5-triethoxypentanoate
CID 14860744
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl 4-(ethylamino)-4-methylpentanoate
CID 89155983
2,2,5,5-tetraethoxyhexane
CID 42611383
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
5,5-diethoxyhexanoic acid
CID 174569404
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-diethoxypentanoate?
The IUPAC name of ethyl 4,4-diethoxypentanoate (CID 523027) is ethyl 4,4-diethoxypentanoate.
What is the SMILES notation for ethyl 4,4-diethoxypentanoate?
The canonical SMILES for ethyl 4,4-diethoxypentanoate is CCOC(=O)CCC(C)(OCC)OCC.
What is the InChIKey of ethyl 4,4-diethoxypentanoate?
The InChIKey is JWMRPSYVFUZQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-5-13-10(12)8-9-11(4,14-6-2)15-7-3/h5-9H2,1-4H3.
What are the key properties of ethyl 4,4-diethoxypentanoate?
ethyl 4,4-diethoxypentanoate has a molecular weight of 218.29 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-diethoxypentanoate is sourced from PubChem (CID 523027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).