5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid

C15H22O3 — CID 146683539

IUPAC5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid
SMILESCC1=CC(=O)[C@H]2C[C@@H]1[C@]2(C)CCCC(C)C(=O)O
InChIInChI=1S/C15H22O3/c1-9(14(17)18)5-4-6-15(3)11-8-12(15)13(16)7-10(11)2/h7,9,11-12H,4-6,8H2,1-3H3,(H,17,18)/t9?,11-,12+,15-/m0/s1
InChIKeyUFJUADCKYVUHCT-TVBVRFQCSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds5

About 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid

5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid (PubChem CID 146683539) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid
PubChem CID146683539
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid
SMILESCC1=CC(=O)[C@H]2C[C@@H]1[C@]2(C)CCCC(C)C(=O)O
InChIInChI=1S/C15H22O3/c1-9(14(17)18)5-4-6-15(3)11-8-12(15)13(16)7-10(11)2/h7,9,11-12H,4-6,8H2,1-3H3,(H,17,18)/t9?,11-,12+,15-/m0/s1
InChIKeyUFJUADCKYVUHCT-TVBVRFQCSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid?
The IUPAC name of 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid (CID 146683539) is 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid?
The canonical SMILES for 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid is CC1=CC(=O)[C@H]2C[C@@H]1[C@]2(C)CCCC(C)C(=O)O.
What is the InChIKey of 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid?
The InChIKey is UFJUADCKYVUHCT-TVBVRFQCSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(14(17)18)5-4-6-15(3)11-8-12(15)13(16)7-10(11)2/h7,9,11-12H,4-6,8H2,1-3H3,(H,17,18)/t9?,11-,12+,15-/m0/s1.
What are the key properties of 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid?
5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpentanoic acid is sourced from PubChem (CID 146683539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).