(1-methylcycloprop-2-en-1-yl) acetate

C6H8O2 — CID 118500817

IUPAC(1-methylcycloprop-2-en-1-yl) acetate
SMILESCC(=O)OC1(C)C=C1
InChIInChI=1S/C6H8O2/c1-5(7)8-6(2)3-4-6/h3-4H,1-2H3
InChIKeyXMQOZIIEEKFPNW-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.88
Rot. Bonds1

About (1-methylcycloprop-2-en-1-yl) acetate

(1-methylcycloprop-2-en-1-yl) acetate (PubChem CID 118500817) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (1-methylcycloprop-2-en-1-yl) acetate.

Molecular Properties

Compound Name(1-methylcycloprop-2-en-1-yl) acetate
PubChem CID118500817
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(1-methylcycloprop-2-en-1-yl) acetate
SMILESCC(=O)OC1(C)C=C1
InChIInChI=1S/C6H8O2/c1-5(7)8-6(2)3-4-6/h3-4H,1-2H3
InChIKeyXMQOZIIEEKFPNW-UHFFFAOYSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3-Fluoro-2-methylbut-3-en-2-yl) acetate
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CID 58918468
CID 58918468
2-Methylbut-3-en-2-yl 2,2-dimethylpropanoate
CID 58962109
CID 59864147
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(1,1,1-Trifluoro-2-methylbut-3-en-2-yl) acetate
CID 131857491
2-Methylbut-3-en-2-yl but-2-ynoate
CID 10654407
Tert-butyl hepta-2,3,6-trienoate
CID 101770137
2-Methylbut-3-en-2-yl prop-2-enoate
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(1-Ethenylcyclopropyl) acetate
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Frequently Asked Questions

What is the IUPAC name of (1-methylcycloprop-2-en-1-yl) acetate?
The IUPAC name of (1-methylcycloprop-2-en-1-yl) acetate (CID 118500817) is (1-methylcycloprop-2-en-1-yl) acetate.
What is the SMILES notation for (1-methylcycloprop-2-en-1-yl) acetate?
The canonical SMILES for (1-methylcycloprop-2-en-1-yl) acetate is CC(=O)OC1(C)C=C1.
What is the InChIKey of (1-methylcycloprop-2-en-1-yl) acetate?
The InChIKey is XMQOZIIEEKFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5(7)8-6(2)3-4-6/h3-4H,1-2H3.
What are the key properties of (1-methylcycloprop-2-en-1-yl) acetate?
(1-methylcycloprop-2-en-1-yl) acetate has a molecular weight of 112.13 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcycloprop-2-en-1-yl) acetate is sourced from PubChem (CID 118500817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).