2-(2-methylprop-1-enyl)propane-1,3-diol

C7H14O2 — CID 15717631

IUPAC2-(2-methylprop-1-enyl)propane-1,3-diol
SMILESCC(C)=CC(CO)CO
InChIInChI=1S/C7H14O2/c1-6(2)3-7(4-8)5-9/h3,7-9H,4-5H2,1-2H3
InChIKeyYQTKCLNJGUKQRI-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.55
Rot. Bonds3

About 2-(2-methylprop-1-enyl)propane-1,3-diol

2-(2-methylprop-1-enyl)propane-1,3-diol (PubChem CID 15717631) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 2-(2-methylprop-1-enyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylprop-1-enyl)propane-1,3-diol
PubChem CID15717631
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name2-(2-methylprop-1-enyl)propane-1,3-diol
SMILESCC(C)=CC(CO)CO
InChIInChI=1S/C7H14O2/c1-6(2)3-7(4-8)5-9/h3,7-9H,4-5H2,1-2H3
InChIKeyYQTKCLNJGUKQRI-UHFFFAOYSA-N
XLogP0.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enyl)propane-1,3-diol?
The IUPAC name of 2-(2-methylprop-1-enyl)propane-1,3-diol (CID 15717631) is 2-(2-methylprop-1-enyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-methylprop-1-enyl)propane-1,3-diol?
The canonical SMILES for 2-(2-methylprop-1-enyl)propane-1,3-diol is CC(C)=CC(CO)CO.
What is the InChIKey of 2-(2-methylprop-1-enyl)propane-1,3-diol?
The InChIKey is YQTKCLNJGUKQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(2)3-7(4-8)5-9/h3,7-9H,4-5H2,1-2H3.
What are the key properties of 2-(2-methylprop-1-enyl)propane-1,3-diol?
2-(2-methylprop-1-enyl)propane-1,3-diol has a molecular weight of 130.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enyl)propane-1,3-diol is sourced from PubChem (CID 15717631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).