2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid

C16H22O2 — CID 141400071

IUPAC2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid
SMILESCCCCCCCCC1=C2C=CC(=C1)C2C(=O)O
InChIInChI=1S/C16H22O2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14(12)15(13)16(17)18/h9-11,15H,2-8H2,1H3,(H,17,18)
InChIKeyKLCURRNJYQOXGJ-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.24
Rot. Bonds8

About 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid

2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid (PubChem CID 141400071) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid.

Molecular Properties

Compound Name2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid
PubChem CID141400071
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid
SMILESCCCCCCCCC1=C2C=CC(=C1)C2C(=O)O
InChIInChI=1S/C16H22O2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14(12)15(13)16(17)18/h9-11,15H,2-8H2,1H3,(H,17,18)
InChIKeyKLCURRNJYQOXGJ-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid?
The IUPAC name of 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid (CID 141400071) is 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid.
What is the SMILES notation for 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid?
The canonical SMILES for 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid is CCCCCCCCC1=C2C=CC(=C1)C2C(=O)O.
What is the InChIKey of 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid?
The InChIKey is KLCURRNJYQOXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14(12)15(13)16(17)18/h9-11,15H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid?
2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid has a molecular weight of 246.35 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid is sourced from PubChem (CID 141400071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).