1,1-diethoxyethane;ethyl 4-oxopentanoate

C13H26O5 — CID 139559403

IUPAC1,1-diethoxyethane;ethyl 4-oxopentanoate
SMILESCCOC(=O)CCC(C)=O.CCOC(C)OCC
InChIInChI=1S/C7H12O3.C6H14O2/c1-3-10-7(9)5-4-6(2)8;1-4-7-6(3)8-5-2/h3-5H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyNGTOQSFDKNOCAP-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.32
Rot. Bonds8

About 1,1-diethoxyethane;ethyl 4-oxopentanoate

1,1-diethoxyethane;ethyl 4-oxopentanoate (PubChem CID 139559403) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1,1-diethoxyethane;ethyl 4-oxopentanoate.

Molecular Properties

Compound Name1,1-diethoxyethane;ethyl 4-oxopentanoate
PubChem CID139559403
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name1,1-diethoxyethane;ethyl 4-oxopentanoate
SMILESCCOC(=O)CCC(C)=O.CCOC(C)OCC
InChIInChI=1S/C7H12O3.C6H14O2/c1-3-10-7(9)5-4-6(2)8;1-4-7-6(3)8-5-2/h3-5H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyNGTOQSFDKNOCAP-UHFFFAOYSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1-diethoxyethane;ethyl 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;ethyl 4-oxopentanoate
CID 173361245
ethyl 5-ethoxy-4-oxohexanoate
CID 66324240
ethyl (Z)-4-(diethoxymethyl)hex-4-enoate
CID 24977307
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118
carbonic acid;1,1-diethoxyethane
CID 87827362
ethyl 5-amino-4-oxohexanoate
CID 76602913
ethyl 3-hydroxypropanoate
CID 160663371
ethyl pentanoate;5-methylhexan-2-one
CID 19772684
acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
CID 91713409
2-ethoxyethyl 4-oxopentanoate
CID 22556205
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;ethyl 4-oxopentanoate?
The IUPAC name of 1,1-diethoxyethane;ethyl 4-oxopentanoate (CID 139559403) is 1,1-diethoxyethane;ethyl 4-oxopentanoate.
What is the SMILES notation for 1,1-diethoxyethane;ethyl 4-oxopentanoate?
The canonical SMILES for 1,1-diethoxyethane;ethyl 4-oxopentanoate is CCOC(=O)CCC(C)=O.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;ethyl 4-oxopentanoate?
The InChIKey is NGTOQSFDKNOCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C6H14O2/c1-3-10-7(9)5-4-6(2)8;1-4-7-6(3)8-5-2/h3-5H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxyethane;ethyl 4-oxopentanoate?
1,1-diethoxyethane;ethyl 4-oxopentanoate has a molecular weight of 262.35 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;ethyl 4-oxopentanoate is sourced from PubChem (CID 139559403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).