2,2-diethoxyethyl butanoate;2-oxoethyl butanoate

C16H30O7 — CID 161030797

IUPAC2,2-diethoxyethyl butanoate;2-oxoethyl butanoate
SMILESCCCC(=O)OCC(OCC)OCC.CCCC(=O)OCC=O
InChIInChI=1S/C10H20O4.C6H10O3/c1-4-7-9(11)14-8-10(12-5-2)13-6-3;1-2-3-6(8)9-5-4-7/h10H,4-8H2,1-3H3;4H,2-3,5H2,1H3
InChIKeyTZPAFUDBEPYFQO-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.26
Rot. Bonds12

About 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate

2,2-diethoxyethyl butanoate;2-oxoethyl butanoate (PubChem CID 161030797) has the molecular formula C16H30O7 and a molecular weight of 334.41 g/mol. Its IUPAC name is 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate.

Molecular Properties

Compound Name2,2-diethoxyethyl butanoate;2-oxoethyl butanoate
PubChem CID161030797
Molecular FormulaC16H30O7
Molecular Weight334.41 g/mol
Exact Mass334.20
IUPAC Name2,2-diethoxyethyl butanoate;2-oxoethyl butanoate
SMILESCCCC(=O)OCC(OCC)OCC.CCCC(=O)OCC=O
InChIInChI=1S/C10H20O4.C6H10O3/c1-4-7-9(11)14-8-10(12-5-2)13-6-3;1-2-3-6(8)9-5-4-7/h10H,4-8H2,1-3H3;4H,2-3,5H2,1H3
InChIKeyTZPAFUDBEPYFQO-UHFFFAOYSA-N
XLogP2.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-diethoxyethyl) pentanedioate
CID 88692204
2,2-diethoxyethyl tetradecanoate
CID 156620968
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
2-(2,2-diethoxyethoxy)acetaldehyde
CID 15582210
2-oxoethyl 3-oxohexanoate
CID 175545562
ethyl butanoate;formic acid
CID 160963123
ethyl butanoate;hexanal
CID 88606790
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
2-aminopropyl butanoate
CID 87536199
1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate
CID 118903057
5-oxopentyl butanoate
CID 54119042

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate?
The IUPAC name of 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate (CID 161030797) is 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate.
What is the SMILES notation for 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate?
The canonical SMILES for 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate is CCCC(=O)OCC(OCC)OCC.CCCC(=O)OCC=O.
What is the InChIKey of 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate?
The InChIKey is TZPAFUDBEPYFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4.C6H10O3/c1-4-7-9(11)14-8-10(12-5-2)13-6-3;1-2-3-6(8)9-5-4-7/h10H,4-8H2,1-3H3;4H,2-3,5H2,1H3.
What are the key properties of 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate?
2,2-diethoxyethyl butanoate;2-oxoethyl butanoate has a molecular weight of 334.41 g/mol, XLogP of 2.26, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethyl butanoate;2-oxoethyl butanoate is sourced from PubChem (CID 161030797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).