bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid

C10H12O2 — CID 23148503

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid
SMILESCCCC(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C4H8O2/c1-2-5-4-6(5)3-1;1-2-3-4(5)6/h1-4H;2-3H2,1H3,(H,5,6)
InChIKeyINKHSWLLUBHODH-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.54
Rot. Bonds2

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

bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid (PubChem CID 23148503) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid
PubChem CID23148503
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid
SMILESCCCC(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C4H8O2/c1-2-5-4-6(5)3-1;1-2-3-4(5)6/h1-4H;2-3H2,1H3,(H,5,6)
InChIKeyINKHSWLLUBHODH-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid (CID 23148503) is bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid is CCCC(=O)O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid?
The InChIKey is INKHSWLLUBHODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C4H8O2/c1-2-5-4-6(5)3-1;1-2-3-4(5)6/h1-4H;2-3H2,1H3,(H,5,6).
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid has a molecular weight of 164.20 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid is sourced from PubChem (CID 23148503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).