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

C13H20O3 — CID 57201234

IUPAC2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid
SMILESCCCCCC1=C(C)CC(CC(=O)O)C1=O
InChIInChI=1S/C13H20O3/c1-3-4-5-6-11-9(2)7-10(13(11)16)8-12(14)15/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyGMTXPCCBPLJWKO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.95
Rot. Bonds6

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

2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid (PubChem CID 57201234) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid
PubChem CID57201234
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid
SMILESCCCCCC1=C(C)CC(CC(=O)O)C1=O
InChIInChI=1S/C13H20O3/c1-3-4-5-6-11-9(2)7-10(13(11)16)8-12(14)15/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyGMTXPCCBPLJWKO-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid?
The IUPAC name of 2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid (CID 57201234) is 2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid is CCCCCC1=C(C)CC(CC(=O)O)C1=O.
What is the InChIKey of 2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid?
The InChIKey is GMTXPCCBPLJWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-6-11-9(2)7-10(13(11)16)8-12(14)15/h10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid?
2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid has a molecular weight of 224.30 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid is sourced from PubChem (CID 57201234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).