(E)-2-methylprop-1-ene-1,3-diol

C4H8O2 — CID 18649681

IUPAC(E)-2-methylprop-1-ene-1,3-diol
SMILESC/C(=C\O)CO
InChIInChI=1S/C4H8O2/c1-4(2-5)3-6/h2,5-6H,3H2,1H3/b4-2+
InChIKeyBFDGJIBEQVHHLT-DUXPYHPUSA-N
MW88.11 g/mol
LogP0.44
Rot. Bonds1

About (E)-2-methylprop-1-ene-1,3-diol

(E)-2-methylprop-1-ene-1,3-diol (PubChem CID 18649681) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is (E)-2-methylprop-1-ene-1,3-diol.

Molecular Properties

Compound Name(E)-2-methylprop-1-ene-1,3-diol
PubChem CID18649681
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Name(E)-2-methylprop-1-ene-1,3-diol
SMILESC/C(=C\O)CO
InChIInChI=1S/C4H8O2/c1-4(2-5)3-6/h2,5-6H,3H2,1H3/b4-2+
InChIKeyBFDGJIBEQVHHLT-DUXPYHPUSA-N
XLogP0.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methylprop-1-ene-1,3-diol?
The IUPAC name of (E)-2-methylprop-1-ene-1,3-diol (CID 18649681) is (E)-2-methylprop-1-ene-1,3-diol.
What is the SMILES notation for (E)-2-methylprop-1-ene-1,3-diol?
The canonical SMILES for (E)-2-methylprop-1-ene-1,3-diol is C/C(=C\O)CO.
What is the InChIKey of (E)-2-methylprop-1-ene-1,3-diol?
The InChIKey is BFDGJIBEQVHHLT-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H8O2/c1-4(2-5)3-6/h2,5-6H,3H2,1H3/b4-2+.
What are the key properties of (E)-2-methylprop-1-ene-1,3-diol?
(E)-2-methylprop-1-ene-1,3-diol has a molecular weight of 88.11 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylprop-1-ene-1,3-diol is sourced from PubChem (CID 18649681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).