acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene

C11H12O3 — CID 174579142

IUPACacetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCCC(=O)OC(C)=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C5H8O3/c1-2-5-4-6(5)3-1;1-3-5(7)8-4(2)6/h1-4H;3H2,1-2H3
InChIKeyPKMZLZAGPGKLEG-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.15
Rot. Bonds1

About acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene

acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 174579142) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Nameacetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID174579142
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Nameacetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCCC(=O)OC(C)=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C5H8O3/c1-2-5-4-6(5)3-1;1-3-5(7)8-4(2)6/h1-4H;3H2,1-2H3
InChIKeyPKMZLZAGPGKLEG-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 174579142) is acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene is CCC(=O)OC(C)=O.c1cc2cc-2c1.
What is the InChIKey of acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is PKMZLZAGPGKLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C5H8O3/c1-2-5-4-6(5)3-1;1-3-5(7)8-4(2)6/h1-4H;3H2,1-2H3.
What are the key properties of acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene?
acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 192.21 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 174579142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).