bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid

C12H10O2 — CID 12564651

IUPACbicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid
SMILESO=C(O)C1=CC2=CC=CC=C(C=C1)C2
InChIInChI=1S/C12H10O2/c13-12(14)11-6-5-9-3-1-2-4-10(7-9)8-11/h1-6,8H,7H2,(H,13,14)
InChIKeyKZXWIVCNBONUFN-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.38
Rot. Bonds1

About bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid

bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid (PubChem CID 12564651) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid.

Molecular Properties

Compound Namebicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid
PubChem CID12564651
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Namebicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid
SMILESO=C(O)C1=CC2=CC=CC=C(C=C1)C2
InChIInChI=1S/C12H10O2/c13-12(14)11-6-5-9-3-1-2-4-10(7-9)8-11/h1-6,8H,7H2,(H,13,14)
InChIKeyKZXWIVCNBONUFN-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid?
The IUPAC name of bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid (CID 12564651) is bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid.
What is the SMILES notation for bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid?
The canonical SMILES for bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid is O=C(O)C1=CC2=CC=CC=C(C=C1)C2.
What is the InChIKey of bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid?
The InChIKey is KZXWIVCNBONUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c13-12(14)11-6-5-9-3-1-2-4-10(7-9)8-11/h1-6,8H,7H2,(H,13,14).
What are the key properties of bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid?
bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid is sourced from PubChem (CID 12564651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).