(2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid

C10H14O3 — CID 163185098

IUPAC(2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid
SMILESCC[C@@H](CC1=CCCC1=O)C(=O)O
InChIInChI=1S/C10H14O3/c1-2-7(10(12)13)6-8-4-3-5-9(8)11/h4,7H,2-3,5-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyAAFQBGIWLGZYHH-ZETCQYMHSA-N
MW182.22 g/mol
LogP1.78
Rot. Bonds4

About (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid

(2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid (PubChem CID 163185098) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid
PubChem CID163185098
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid
SMILESCC[C@@H](CC1=CCCC1=O)C(=O)O
InChIInChI=1S/C10H14O3/c1-2-7(10(12)13)6-8-4-3-5-9(8)11/h4,7H,2-3,5-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyAAFQBGIWLGZYHH-ZETCQYMHSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid?
The IUPAC name of (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid (CID 163185098) is (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid?
The canonical SMILES for (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid is CC[C@@H](CC1=CCCC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid?
The InChIKey is AAFQBGIWLGZYHH-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-7(10(12)13)6-8-4-3-5-9(8)11/h4,7H,2-3,5-6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid?
(2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid is sourced from PubChem (CID 163185098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).