bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid

C13H22O2 — CID 67047715

IUPACbicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid
SMILESC1=CC2CCC1C2.CCCC(C)C(=O)O
InChIInChI=1S/C7H10.C6H12O2/c1-2-7-4-3-6(1)5-7;1-3-4-5(2)6(7)8/h1-2,6-7H,3-5H2;5H,3-4H2,1-2H3,(H,7,8)
InChIKeyQDLQAMIACZQMLJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.48
Rot. Bonds3

About bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid

bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid (PubChem CID 67047715) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid
PubChem CID67047715
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namebicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid
SMILESC1=CC2CCC1C2.CCCC(C)C(=O)O
InChIInChI=1S/C7H10.C6H12O2/c1-2-7-4-3-6(1)5-7;1-3-4-5(2)6(7)8/h1-2,6-7H,3-5H2;5H,3-4H2,1-2H3,(H,7,8)
InChIKeyQDLQAMIACZQMLJ-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid (CID 67047715) is bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid is C1=CC2CCC1C2.CCCC(C)C(=O)O.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid?
The InChIKey is QDLQAMIACZQMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.C6H12O2/c1-2-7-4-3-6(1)5-7;1-3-4-5(2)6(7)8/h1-2,6-7H,3-5H2;5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid?
bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid is sourced from PubChem (CID 67047715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).