acetic acid;ethenyl cyclopropanecarboxylate

C8H12O4 — CID 66733921

IUPACacetic acid;ethenyl cyclopropanecarboxylate
SMILESC=COC(=O)C1CC1.CC(=O)O
InChIInChI=1S/C6H8O2.C2H4O2/c1-2-8-6(7)5-3-4-5;1-2(3)4/h2,5H,1,3-4H2;1H3,(H,3,4)
InChIKeyOGAKTLIOWRPYEW-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds2

About acetic acid;ethenyl cyclopropanecarboxylate

acetic acid;ethenyl cyclopropanecarboxylate (PubChem CID 66733921) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is acetic acid;ethenyl cyclopropanecarboxylate.

Molecular Properties

Compound Nameacetic acid;ethenyl cyclopropanecarboxylate
PubChem CID66733921
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameacetic acid;ethenyl cyclopropanecarboxylate
SMILESC=COC(=O)C1CC1.CC(=O)O
InChIInChI=1S/C6H8O2.C2H4O2/c1-2-8-6(7)5-3-4-5;1-2(3)4/h2,5H,1,3-4H2;1H3,(H,3,4)
InChIKeyOGAKTLIOWRPYEW-UHFFFAOYSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
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 acetic acid;ethenyl cyclopropanecarboxylate?
The IUPAC name of acetic acid;ethenyl cyclopropanecarboxylate (CID 66733921) is acetic acid;ethenyl cyclopropanecarboxylate.
What is the SMILES notation for acetic acid;ethenyl cyclopropanecarboxylate?
The canonical SMILES for acetic acid;ethenyl cyclopropanecarboxylate is C=COC(=O)C1CC1.CC(=O)O.
What is the InChIKey of acetic acid;ethenyl cyclopropanecarboxylate?
The InChIKey is OGAKTLIOWRPYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C2H4O2/c1-2-8-6(7)5-3-4-5;1-2(3)4/h2,5H,1,3-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;ethenyl cyclopropanecarboxylate?
acetic acid;ethenyl cyclopropanecarboxylate has a molecular weight of 172.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethenyl cyclopropanecarboxylate is sourced from PubChem (CID 66733921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).