methanol;prop-1-en-2-yl acetate

C6H12O3 — CID 87442615

IUPACmethanol;prop-1-en-2-yl acetate
SMILESC=C(C)OC(C)=O.CO
InChIInChI=1S/C5H8O2.CH4O/c1-4(2)7-5(3)6;1-2/h1H2,2-3H3;2H,1H3
InChIKeyVKYZNZCEOCXNRD-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.69
Rot. Bonds1

About methanol;prop-1-en-2-yl acetate

methanol;prop-1-en-2-yl acetate (PubChem CID 87442615) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is methanol;prop-1-en-2-yl acetate.

Molecular Properties

Compound Namemethanol;prop-1-en-2-yl acetate
PubChem CID87442615
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Namemethanol;prop-1-en-2-yl acetate
SMILESC=C(C)OC(C)=O.CO
InChIInChI=1S/C5H8O2.CH4O/c1-4(2)7-5(3)6;1-2/h1H2,2-3H3;2H,1H3
InChIKeyVKYZNZCEOCXNRD-UHFFFAOYSA-N
XLogP0.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.69
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 methanol;prop-1-en-2-yl acetate?
The IUPAC name of methanol;prop-1-en-2-yl acetate (CID 87442615) is methanol;prop-1-en-2-yl acetate.
What is the SMILES notation for methanol;prop-1-en-2-yl acetate?
The canonical SMILES for methanol;prop-1-en-2-yl acetate is C=C(C)OC(C)=O.CO.
What is the InChIKey of methanol;prop-1-en-2-yl acetate?
The InChIKey is VKYZNZCEOCXNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.CH4O/c1-4(2)7-5(3)6;1-2/h1H2,2-3H3;2H,1H3.
What are the key properties of methanol;prop-1-en-2-yl acetate?
methanol;prop-1-en-2-yl acetate has a molecular weight of 132.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;prop-1-en-2-yl acetate is sourced from PubChem (CID 87442615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).