2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol

C9H18O3 — CID 12683

IUPAC2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
SMILESC=CCOCC(CC)(CO)CO
InChIInChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3
InChIKeyLZDXRPVSAKWYDH-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.57
Rot. Bonds7

About 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol

2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol (PubChem CID 12683) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
PubChem CID12683
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
SMILESC=CCOCC(CC)(CO)CO
InChIInChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3
InChIKeyLZDXRPVSAKWYDH-UHFFFAOYSA-N
XLogP0.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol (CID 12683) is 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol is C=CCOCC(CC)(CO)CO.
What is the InChIKey of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol?
The InChIKey is LZDXRPVSAKWYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3.
What are the key properties of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol?
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol has a molecular weight of 174.24 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol is sourced from PubChem (CID 12683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).