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

C7H16O5 — CID 87346314

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
SMILESCCC(CO)(CO)CO.O=CO
InChIInChI=1S/C6H14O3.CH2O2/c1-2-6(3-7,4-8)5-9;2-1-3/h7-9H,2-5H2,1H3;1H,(H,2,3)
InChIKeyMOMGICQUKOMQPB-UHFFFAOYSA-N
MW180.20 g/mol
LogP-0.94
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 87346314) has the molecular formula C7H16O5 and a molecular weight of 180.20 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 CID87346314
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
SMILESCCC(CO)(CO)CO.O=CO
InChIInChI=1S/C6H14O3.CH2O2/c1-2-6(3-7,4-8)5-9;2-1-3/h7-9H,2-5H2,1H3;1H,(H,2,3)
InChIKeyMOMGICQUKOMQPB-UHFFFAOYSA-N
XLogP-0.94
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 159069506
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;prop-1-ene;hydrate
CID 174496072
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
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 87346314) 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.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid?
The InChIKey is MOMGICQUKOMQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.CH2O2/c1-2-6(3-7,4-8)5-9;2-1-3/h7-9H,2-5H2,1H3;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 180.20 g/mol, XLogP of -0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 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 87346314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).