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

C8H18O7 — CID 159069506

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
SMILESCCC(CO)(CO)CO.O=CO.O=CO
InChIInChI=1S/C6H14O3.2CH2O2/c1-2-6(3-7,4-8)5-9;2*2-1-3/h7-9H,2-5H2,1H3;2*1H,(H,2,3)
InChIKeyJZLUEVNVJZNXOT-UHFFFAOYSA-N
MW226.22 g/mol
LogP-1.24
Rot. Bonds4

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

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid (PubChem CID 159069506) has the molecular formula C8H18O7 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
PubChem CID159069506
Molecular FormulaC8H18O7
Molecular Weight226.22 g/mol
Exact Mass226.11
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
SMILESCCC(CO)(CO)CO.O=CO.O=CO
InChIInChI=1S/C6H14O3.2CH2O2/c1-2-6(3-7,4-8)5-9;2*2-1-3/h7-9H,2-5H2,1H3;2*1H,(H,2,3)
InChIKeyJZLUEVNVJZNXOT-UHFFFAOYSA-N
XLogP-1.24
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
CID 87987203
CID 87987203
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate
CID 174496072
2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate
CID 23002731
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
CID 175462239
2,4-diethyl-2,4-bis(hydroxymethyl)pentane-1,5-diol
CID 11644235

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid (CID 159069506) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid is CCC(CO)(CO)CO.O=CO.O=CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid?
The InChIKey is JZLUEVNVJZNXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.2CH2O2/c1-2-6(3-7,4-8)5-9;2*2-1-3/h7-9H,2-5H2,1H3;2*1H,(H,2,3).
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid has a molecular weight of 226.22 g/mol, XLogP of -1.24, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid is sourced from PubChem (CID 159069506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).