ethyl 2,2-diethoxy-3-hydroxybutanoate

C10H20O5 — CID 56980114

IUPACethyl 2,2-diethoxy-3-hydroxybutanoate
SMILESCCOC(=O)C(OCC)(OCC)C(C)O
InChIInChI=1S/C10H20O5/c1-5-13-9(12)10(8(4)11,14-6-2)15-7-3/h8,11H,5-7H2,1-4H3
InChIKeyPUNXPFMGOYUKCQ-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.70
Rot. Bonds7

About ethyl 2,2-diethoxy-3-hydroxybutanoate

ethyl 2,2-diethoxy-3-hydroxybutanoate (PubChem CID 56980114) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is ethyl 2,2-diethoxy-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2,2-diethoxy-3-hydroxybutanoate
PubChem CID56980114
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Nameethyl 2,2-diethoxy-3-hydroxybutanoate
SMILESCCOC(=O)C(OCC)(OCC)C(C)O
InChIInChI=1S/C10H20O5/c1-5-13-9(12)10(8(4)11,14-6-2)15-7-3/h8,11H,5-7H2,1-4H3
InChIKeyPUNXPFMGOYUKCQ-UHFFFAOYSA-N
XLogP0.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2-hydroxy-, 1,4-dibutyl ester
CID 95385
Diisopropyl tartrate
CID 6453580
(+)-Dibutyl tartrate
CID 6910
Diisopropyl (S-(R*,R*))-tartrate
CID 112972
Dibutyl L-tartrate
CID 220014
2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
Diisopropyl (R)-(+)-malate
CID 10921962
Diisopropyl (S)-(-)-malate
CID 11333435
Dipropyl tartrate
CID 102767
Diisopropyl 2,3-dihydroxysuccinate
CID 102768
Diisopropyl(R)-(+)-malate
CID 245438
Dipropyl malate
CID 245439

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethoxy-3-hydroxybutanoate?
The IUPAC name of ethyl 2,2-diethoxy-3-hydroxybutanoate (CID 56980114) is ethyl 2,2-diethoxy-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2,2-diethoxy-3-hydroxybutanoate?
The canonical SMILES for ethyl 2,2-diethoxy-3-hydroxybutanoate is CCOC(=O)C(OCC)(OCC)C(C)O.
What is the InChIKey of ethyl 2,2-diethoxy-3-hydroxybutanoate?
The InChIKey is PUNXPFMGOYUKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5/c1-5-13-9(12)10(8(4)11,14-6-2)15-7-3/h8,11H,5-7H2,1-4H3.
What are the key properties of ethyl 2,2-diethoxy-3-hydroxybutanoate?
ethyl 2,2-diethoxy-3-hydroxybutanoate has a molecular weight of 220.26 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethoxy-3-hydroxybutanoate is sourced from PubChem (CID 56980114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).