1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate

C14H28O6 — CID 135314498

IUPAC1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate
SMILESCCC(C(C)=O)C(=O)OCCO.CCOC(C)OCC
InChIInChI=1S/C8H14O4.C6H14O2/c1-3-7(6(2)10)8(11)12-5-4-9;1-4-7-6(3)8-5-2/h7,9H,3-5H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyCHCPSZUDJKNANW-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.54
Rot. Bonds9

About 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate

1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate (PubChem CID 135314498) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Name1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate
PubChem CID135314498
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Name1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate
SMILESCCC(C(C)=O)C(=O)OCCO.CCOC(C)OCC
InChIInChI=1S/C8H14O4.C6H14O2/c1-3-7(6(2)10)8(11)12-5-4-9;1-4-7-6(3)8-5-2/h7,9H,3-5H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyCHCPSZUDJKNANW-UHFFFAOYSA-N
XLogP1.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
carbonic acid;1,1-diethoxyethane
CID 87827362
chloromethyl 2-ethyl-3-oxobutanoate
CID 174900145
1,1-diethoxyethane;stannane
CID 87529398
1,1-diethoxyethane
CID 7765
2-hydroxyethyl (2R)-2-hydroxypropanoate
CID 14273570
1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one
CID 88690557
1,1-diethoxyethane;ethyl 4-oxopentanoate
CID 139559403
1,1-diethoxyethane;sulfane
CID 87563963
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
sodium;hydride;2-hydroxyethyl (2S)-2-aminopropanoate
CID 174523367
2-hydroxyethyl 6-amino-2-ethyl-5-methyl-6-oxohexanoate
CID 22892686

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate?
The IUPAC name of 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate (CID 135314498) is 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate.
What is the SMILES notation for 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate?
The canonical SMILES for 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate is CCC(C(C)=O)C(=O)OCCO.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate?
The InChIKey is CHCPSZUDJKNANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C6H14O2/c1-3-7(6(2)10)8(11)12-5-4-9;1-4-7-6(3)8-5-2/h7,9H,3-5H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate?
1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate has a molecular weight of 292.37 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate is sourced from PubChem (CID 135314498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).