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

C8H8O2 — CID 22020117

IUPACacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C2H4O2/c1-2-5-4-6(5)3-1;1-2(3)4/h1-4H;1H3,(H,3,4)
InChIKeyYLKCBEHJVDSYMN-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.76
Rot. Bonds

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

acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 22020117) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Nameacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID22020117
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Nameacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C2H4O2/c1-2-5-4-6(5)3-1;1-2(3)4/h1-4H;1H3,(H,3,4)
InChIKeyYLKCBEHJVDSYMN-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 22020117) is acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is CC(=O)O.c1cc2cc-2c1.
What is the InChIKey of acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is YLKCBEHJVDSYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H4O2/c1-2-5-4-6(5)3-1;1-2(3)4/h1-4H;1H3,(H,3,4).
What are the key properties of acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 136.15 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 22020117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).