5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid

C14H22O3 — CID 141053008

IUPAC5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid
SMILESC=CC1CCC(CCCC(C)(C)C(=O)O)C1=O
InChIInChI=1S/C14H22O3/c1-4-10-7-8-11(12(10)15)6-5-9-14(2,3)13(16)17/h4,10-11H,1,5-9H2,2-3H3,(H,16,17)
InChIKeyDRODVFPAFRALBC-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.05
Rot. Bonds6

About 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid

5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid (PubChem CID 141053008) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid
PubChem CID141053008
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid
SMILESC=CC1CCC(CCCC(C)(C)C(=O)O)C1=O
InChIInChI=1S/C14H22O3/c1-4-10-7-8-11(12(10)15)6-5-9-14(2,3)13(16)17/h4,10-11H,1,5-9H2,2-3H3,(H,16,17)
InChIKeyDRODVFPAFRALBC-UHFFFAOYSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid (CID 141053008) is 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid is C=CC1CCC(CCCC(C)(C)C(=O)O)C1=O.
What is the InChIKey of 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid?
The InChIKey is DRODVFPAFRALBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-10-7-8-11(12(10)15)6-5-9-14(2,3)13(16)17/h4,10-11H,1,5-9H2,2-3H3,(H,16,17).
What are the key properties of 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid?
5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid has a molecular weight of 238.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 141053008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).