4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione

C7H8O3 — CID 12729186

IUPAC4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione
SMILESCCC1=C(O)C(=O)CC1=O
InChIInChI=1S/C7H8O3/c1-2-4-5(8)3-6(9)7(4)10/h10H,2-3H2,1H3
InChIKeyVBIJPNQOJBRJID-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.75
Rot. Bonds1

About 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione

4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione (PubChem CID 12729186) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione
PubChem CID12729186
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione
SMILESCCC1=C(O)C(=O)CC1=O
InChIInChI=1S/C7H8O3/c1-2-4-5(8)3-6(9)7(4)10/h10H,2-3H2,1H3
InChIKeyVBIJPNQOJBRJID-UHFFFAOYSA-N
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-ethylcyclobut-2-en-1-one
CID 130029399
2-hydroxy-3-methylcyclobut-2-en-1-one
CID 58489247
4-ethyl-2-methylcyclopenta-2,3-dien-1-one
CID 123602954
3,4-diethyl-1-methylpyrrole-2,5-dione
CID 57148362
1-tert-butyl-4-ethyl-3-hydroxy-2H-pyrrol-5-one
CID 139219095
(2R)-5-ethyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 98653443
2-hydroxy-3-(propan-2-ylamino)cyclobut-2-en-1-one
CID 88931996
4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione
CID 141413687
3,5-dimethylcyclopenta-2,5-diene-1,2-diol
CID 58446340
6-ethyl-2-methyl-4-oxo-3H-pyridine-5-carboxylic acid
CID 70609891
5-hydroxy-2-methyl-4-oxo-3H-pyridine-6-carboxylic acid
CID 130407765
4-hydroxy-5-[5-[5-(2-hydroxy-3,5-dioxocyclopenten-1-yl)thiophen-2-yl]thiophen-2-yl]cyclopent-4-ene-1,3-dione
CID 101252314

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione?
The IUPAC name of 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione (CID 12729186) is 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione is CCC1=C(O)C(=O)CC1=O.
What is the InChIKey of 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione?
The InChIKey is VBIJPNQOJBRJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-2-4-5(8)3-6(9)7(4)10/h10H,2-3H2,1H3.
What are the key properties of 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione?
4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione has a molecular weight of 140.14 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione is sourced from PubChem (CID 12729186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).