prop-1-enyl 3-hydroxypropanoate

C6H10O3 — CID 91598905

IUPACprop-1-enyl 3-hydroxypropanoate
SMILESCC=COC(=O)CCO
InChIInChI=1S/C6H10O3/c1-2-5-9-6(8)3-4-7/h2,5,7H,3-4H2,1H3
InChIKeyIBBFTSMIQRATJG-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.45
Rot. Bonds3

About prop-1-enyl 3-hydroxypropanoate

prop-1-enyl 3-hydroxypropanoate (PubChem CID 91598905) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is prop-1-enyl 3-hydroxypropanoate.

Molecular Properties

Compound Nameprop-1-enyl 3-hydroxypropanoate
PubChem CID91598905
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Nameprop-1-enyl 3-hydroxypropanoate
SMILESCC=COC(=O)CCO
InChIInChI=1S/C6H10O3/c1-2-5-9-6(8)3-4-7/h2,5,7H,3-4H2,1H3
InChIKeyIBBFTSMIQRATJG-UHFFFAOYSA-N
XLogP0.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 prop-1-enyl 3-hydroxypropanoate?
The IUPAC name of prop-1-enyl 3-hydroxypropanoate (CID 91598905) is prop-1-enyl 3-hydroxypropanoate.
What is the SMILES notation for prop-1-enyl 3-hydroxypropanoate?
The canonical SMILES for prop-1-enyl 3-hydroxypropanoate is CC=COC(=O)CCO.
What is the InChIKey of prop-1-enyl 3-hydroxypropanoate?
The InChIKey is IBBFTSMIQRATJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-5-9-6(8)3-4-7/h2,5,7H,3-4H2,1H3.
What are the key properties of prop-1-enyl 3-hydroxypropanoate?
prop-1-enyl 3-hydroxypropanoate has a molecular weight of 130.14 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 3-hydroxypropanoate is sourced from PubChem (CID 91598905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).