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

C14H24O2 — CID 67047805

IUPACbicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid
SMILESC1=CC2CCC1C2.CCCCC(C)C(=O)O
InChIInChI=1S/C7H14O2.C7H10/c1-3-4-5-6(2)7(8)9;1-2-7-4-3-6(1)5-7/h6H,3-5H2,1-2H3,(H,8,9);1-2,6-7H,3-5H2
InChIKeyOAEQICZVKGTXTP-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.87
Rot. Bonds4

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

bicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid (PubChem CID 67047805) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid
PubChem CID67047805
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namebicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid
SMILESC1=CC2CCC1C2.CCCCC(C)C(=O)O
InChIInChI=1S/C7H14O2.C7H10/c1-3-4-5-6(2)7(8)9;1-2-7-4-3-6(1)5-7/h6H,3-5H2,1-2H3,(H,8,9);1-2,6-7H,3-5H2
InChIKeyOAEQICZVKGTXTP-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.87
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-methylhexanoic acid?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid (CID 67047805) is bicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid is C1=CC2CCC1C2.CCCCC(C)C(=O)O.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid?
The InChIKey is OAEQICZVKGTXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C7H10/c1-3-4-5-6(2)7(8)9;1-2-7-4-3-6(1)5-7/h6H,3-5H2,1-2H3,(H,8,9);1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid?
bicyclo[2.2.1]hept-2-ene;2-methylhexanoic acid has a molecular weight of 224.34 g/mol, XLogP of 3.87, 4 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-methylhexanoic acid is sourced from PubChem (CID 67047805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).