2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate

C11H22O6 — CID 157409750

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate
SMILESCCC(CO)(CO)CO.CCOC(=O)C(C)=O
InChIInChI=1S/C6H14O3.C5H8O3/c1-2-6(3-7,4-8)5-9;1-3-8-5(7)4(2)6/h7-9H,2-5H2,1H3;3H2,1-2H3
InChIKeyBODDXEUDZLDASH-UHFFFAOYSA-N
MW250.29 g/mol
LogP-0.50
Rot. Bonds6

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate (PubChem CID 157409750) has the molecular formula C11H22O6 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate
PubChem CID157409750
Molecular FormulaC11H22O6
Molecular Weight250.29 g/mol
Exact Mass250.14
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate
SMILESCCC(CO)(CO)CO.CCOC(=O)C(C)=O
InChIInChI=1S/C6H14O3.C5H8O3/c1-2-6(3-7,4-8)5-9;1-3-8-5(7)4(2)6/h7-9H,2-5H2,1H3;3H2,1-2H3
InChIKeyBODDXEUDZLDASH-UHFFFAOYSA-N
XLogP-0.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159689459
CID 159689459
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
ethyl 2-oxopropanoate;nitrous acid
CID 174912891
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 155101057
diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate
CID 131717147
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
CID 159370772
CID 159370772
CID 87987203
CID 87987203
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate (CID 157409750) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate is CCC(CO)(CO)CO.CCOC(=O)C(C)=O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate?
The InChIKey is BODDXEUDZLDASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C5H8O3/c1-2-6(3-7,4-8)5-9;1-3-8-5(7)4(2)6/h7-9H,2-5H2,1H3;3H2,1-2H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate has a molecular weight of 250.29 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate is sourced from PubChem (CID 157409750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).