2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid

C14H22O3 — CID 57233376

IUPAC2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid
SMILESCCCCCC1=C(CC)CC(CC(=O)O)C1=O
InChIInChI=1S/C14H22O3/c1-3-5-6-7-12-10(4-2)8-11(14(12)17)9-13(15)16/h11H,3-9H2,1-2H3,(H,15,16)
InChIKeyXSXOEJSEWRRKQX-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.34
Rot. Bonds7

About 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid

2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid (PubChem CID 57233376) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid
PubChem CID57233376
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid
SMILESCCCCCC1=C(CC)CC(CC(=O)O)C1=O
InChIInChI=1S/C14H22O3/c1-3-5-6-7-12-10(4-2)8-11(14(12)17)9-13(15)16/h11H,3-9H2,1-2H3,(H,15,16)
InChIKeyXSXOEJSEWRRKQX-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
Sedanonic acid
CID 12367058
(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulene-5-carboxylic acid
CID 118711726
Artanomalic Acid
CID 44627913
1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066
2,3-Dimethyl-4-oxo-2-cyclopentene-1-carboxylic acid
CID 129670889
2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid
CID 166634390
Desepoxy-4,5-didehydromethylenomycin A
CID 102509096
(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
CID 163111395
(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid
CID 163113844
2-Cyclopentene-1-acetic acid, 3-(acetyloxy)-2-pentyl-, methyl ester
CID 165364867

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid?
The IUPAC name of 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid (CID 57233376) is 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid.
What is the SMILES notation for 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid?
The canonical SMILES for 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid is CCCCCC1=C(CC)CC(CC(=O)O)C1=O.
What is the InChIKey of 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid?
The InChIKey is XSXOEJSEWRRKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-5-6-7-12-10(4-2)8-11(14(12)17)9-13(15)16/h11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid?
2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid has a molecular weight of 238.33 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid is sourced from PubChem (CID 57233376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).