5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid

C15H20O3 — CID 163164173

IUPAC5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid
SMILESCC(=CCCC1(C)C2CC1C(C)=CC2=O)C(=O)O
InChIInChI=1S/C15H20O3/c1-9(14(17)18)5-4-6-15(3)11-8-12(15)13(16)7-10(11)2/h5,7,11-12H,4,6,8H2,1-3H3,(H,17,18)
InChIKeySCBWJXZVGDGHPJ-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.97
Rot. Bonds4

About 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid

5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid (PubChem CID 163164173) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid
PubChem CID163164173
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid
SMILESCC(=CCCC1(C)C2CC1C(C)=CC2=O)C(=O)O
InChIInChI=1S/C15H20O3/c1-9(14(17)18)5-4-6-15(3)11-8-12(15)13(16)7-10(11)2/h5,7,11-12H,4,6,8H2,1-3H3,(H,17,18)
InChIKeySCBWJXZVGDGHPJ-UHFFFAOYSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid?
The IUPAC name of 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid (CID 163164173) is 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid?
The canonical SMILES for 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid is CC(=CCCC1(C)C2CC1C(C)=CC2=O)C(=O)O.
What is the InChIKey of 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid?
The InChIKey is SCBWJXZVGDGHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(14(17)18)5-4-6-15(3)11-8-12(15)13(16)7-10(11)2/h5,7,11-12H,4,6,8H2,1-3H3,(H,17,18).
What are the key properties of 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid?
5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid is sourced from PubChem (CID 163164173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).