2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid

C11H20O8 — CID 175462239

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(CO)(CO)CO.O=CC(=O)O
InChIInChI=1S/C6H14O3.C3H4O2.C2H2O3/c1-2-6(3-7,4-8)5-9;1-2-3(4)5;3-1-2(4)5/h7-9H,2-5H2,1H3;2H,1H2,(H,4,5);1H,(H,4,5)
InChIKeyQOAXNQVONZYWLL-UHFFFAOYSA-N
MW280.27 g/mol
LogP-1.11
Rot. Bonds6

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid (PubChem CID 175462239) has the molecular formula C11H20O8 and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
PubChem CID175462239
Molecular FormulaC11H20O8
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(CO)(CO)CO.O=CC(=O)O
InChIInChI=1S/C6H14O3.C3H4O2.C2H2O3/c1-2-6(3-7,4-8)5-9;1-2-3(4)5;3-1-2(4)5/h7-9H,2-5H2,1H3;2H,1H2,(H,4,5);1H,(H,4,5)
InChIKeyQOAXNQVONZYWLL-UHFFFAOYSA-N
XLogP-1.11
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 174796089
2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 159095327
2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)
CID 172739717
2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
CID 159471213
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
CID 173242555
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid (CID 175462239) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid is C=CC(=O)O.CCC(CO)(CO)CO.O=CC(=O)O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid?
The InChIKey is QOAXNQVONZYWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H4O2.C2H2O3/c1-2-6(3-7,4-8)5-9;1-2-3(4)5;3-1-2(4)5/h7-9H,2-5H2,1H3;2H,1H2,(H,4,5);1H,(H,4,5).
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid has a molecular weight of 280.27 g/mol, XLogP of -1.11, 6 rotatable bonds, 5 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;oxaldehydic acid;prop-2-enoic acid is sourced from PubChem (CID 175462239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).