3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione

C10H14O3 — CID 131205313

IUPAC3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)C1
InChIInChI=1S/C10H14O3/c1-6(11)10(7(2)12)8-3-4-9(13)5-8/h3-4,8-10,13H,5H2,1-2H3/t8-,9+/m0/s1
InChIKeyMSIUCWNDXPOJLJ-DTWKUNHWSA-N
MW182.22 g/mol
LogP0.72
Rot. Bonds3

About 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione

3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione (PubChem CID 131205313) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione
PubChem CID131205313
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)C1
InChIInChI=1S/C10H14O3/c1-6(11)10(7(2)12)8-3-4-9(13)5-8/h3-4,8-10,13H,5H2,1-2H3/t8-,9+/m0/s1
InChIKeyMSIUCWNDXPOJLJ-DTWKUNHWSA-N
XLogP0.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

11-Deoxyprostaglandin E2-1-alcohol
CID 6438718
2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]acetaldehyde
CID 117990657
rel-Methyl (1R,4S)-alpha-acetyl-4-hydroxy-2-cyclopentene-1-acetate
CID 21783667
3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione
CID 134888430
3-Ethenyl-2-(3-hydroxy-5-methylhex-4-enyl)cyclopentan-1-one
CID 135037405
2-[(E)-1-hydroxybut-2-enyl]cyclopentan-1-one
CID 10582992
1-(4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone
CID 10797516
3-[(E)-1-hydroxybut-2-en-2-yl]cyclopentan-1-one
CID 133632506
5-Butyl-4-hydroxycyclopent-2-en-1-one
CID 13037811
1-(4-Hydroxycyclopent-2-en-1-yl)ethanone
CID 15761041
3-(3-Hydroxyoct-1-enyl)cyclopentan-1-one
CID 53722711
6-Ethenyl-9,13-dihydroxytridec-10-en-5-one
CID 57121966

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione?
The IUPAC name of 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione (CID 131205313) is 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione?
The canonical SMILES for 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)C1.
What is the InChIKey of 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione?
The InChIKey is MSIUCWNDXPOJLJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(11)10(7(2)12)8-3-4-9(13)5-8/h3-4,8-10,13H,5H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione?
3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione has a molecular weight of 182.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione is sourced from PubChem (CID 131205313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).