2-methylprop-1-enyl acetate

C6H10O2 — CID 518958

IUPAC2-methylprop-1-enyl acetate
SMILESCC(=O)OC=C(C)C
InChIInChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h4H,1-3H3
InChIKeyMNJRLZXXSZEIHD-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.47
Rot. Bonds1

About 2-methylprop-1-enyl acetate

2-methylprop-1-enyl acetate (PubChem CID 518958) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 2-methylprop-1-enyl acetate.

Molecular Properties

Compound Name2-methylprop-1-enyl acetate
PubChem CID518958
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name2-methylprop-1-enyl acetate
SMILESCC(=O)OC=C(C)C
InChIInChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h4H,1-3H3
InChIKeyMNJRLZXXSZEIHD-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.47
H-Bond Donors ≤ 50
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 2-methylprop-1-enyl acetate?
The IUPAC name of 2-methylprop-1-enyl acetate (CID 518958) is 2-methylprop-1-enyl acetate.
What is the SMILES notation for 2-methylprop-1-enyl acetate?
The canonical SMILES for 2-methylprop-1-enyl acetate is CC(=O)OC=C(C)C.
What is the InChIKey of 2-methylprop-1-enyl acetate?
The InChIKey is MNJRLZXXSZEIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h4H,1-3H3.
What are the key properties of 2-methylprop-1-enyl acetate?
2-methylprop-1-enyl acetate has a molecular weight of 114.14 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-enyl acetate is sourced from PubChem (CID 518958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).