2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid

C12H18O3 — CID 91423751

IUPAC2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid
SMILESCC=CC[C@H]1CC(=O)C[C@@H]1C(C)C(=O)O
InChIInChI=1S/C12H18O3/c1-3-4-5-9-6-10(13)7-11(9)8(2)12(14)15/h3-4,8-9,11H,5-7H2,1-2H3,(H,14,15)/t8?,9-,11+/m0/s1
InChIKeyROQDZYRNCJRIFT-CAWIPBJDSA-N
MW210.27 g/mol
LogP2.27
Rot. Bonds4

About 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid

2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid (PubChem CID 91423751) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid.

Molecular Properties

Compound Name2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid
PubChem CID91423751
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid
SMILESCC=CC[C@H]1CC(=O)C[C@@H]1C(C)C(=O)O
InChIInChI=1S/C12H18O3/c1-3-4-5-9-6-10(13)7-11(9)8(2)12(14)15/h3-4,8-9,11H,5-7H2,1-2H3,(H,14,15)/t8?,9-,11+/m0/s1
InChIKeyROQDZYRNCJRIFT-CAWIPBJDSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid
CID 67439900
2-methoxyethyl 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetate
CID 66766577
2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 90747842
prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 54294812
2-(2-hydroxyethoxy)ethyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 91224338
2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid
CID 175344849
2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid
CID 66752534
(2S)-1-but-2-enyl-2-methylcyclopropane
CID 59524462
1-[(Z)-but-2-enyl]-2-methylcyclopropane
CID 143324867
2-[(1S,2R)-2-aminocyclohexyl]propanoic acid
CID 130898751
2-(2-prop-1-enylcyclopropyl)acetic acid
CID 123975419
2-but-2-enylcyclobutan-1-ol
CID 71372115

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid?
The IUPAC name of 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid (CID 91423751) is 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid.
What is the SMILES notation for 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid?
The canonical SMILES for 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid is CC=CC[C@H]1CC(=O)C[C@@H]1C(C)C(=O)O.
What is the InChIKey of 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid?
The InChIKey is ROQDZYRNCJRIFT-CAWIPBJDSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-5-9-6-10(13)7-11(9)8(2)12(14)15/h3-4,8-9,11H,5-7H2,1-2H3,(H,14,15)/t8?,9-,11+/m0/s1.
What are the key properties of 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid?
2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid is sourced from PubChem (CID 91423751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).