4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione

C9H14O4 — CID 142762030

IUPAC4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione
SMILESCCC1C(=O)OC(=O)C1(O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-6-7(10)13-8(11)9(6,12)5(2)3/h5-6,12H,4H2,1-3H3
InChIKeyFQKMOPFHQLEPAD-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.48
Rot. Bonds2

About 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione

4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione (PubChem CID 142762030) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione.

Molecular Properties

Compound Name4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione
PubChem CID142762030
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione
SMILESCCC1C(=O)OC(=O)C1(O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-6-7(10)13-8(11)9(6,12)5(2)3/h5-6,12H,4H2,1-3H3
InChIKeyFQKMOPFHQLEPAD-UHFFFAOYSA-N
XLogP0.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione
CID 87089666
(1S,7S)-7-ethyl-1-hydroxybicyclo[3.2.0]heptan-6-one
CID 102498911
(3R)-3-hydroxy-1,4-dimethyl-3-propan-2-ylpyrrolidin-2-one
CID 155363840
(3R)-3-ethyl-3-hydroxyoxolan-2-one
CID 100940075
(4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 58773503
5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione
CID 89373829
3,4-di(butan-2-yl)oxolane-2,5-dione
CID 126576326
(3S)-3-[(1S)-1-hydroxyethyl]-3-propyloxolan-2-one
CID 101174339
(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 67612924
3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one
CID 23243024
7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione
CID 139628676
ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate
CID 15145481

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione?
The IUPAC name of 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione (CID 142762030) is 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione.
What is the SMILES notation for 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione?
The canonical SMILES for 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione is CCC1C(=O)OC(=O)C1(O)C(C)C.
What is the InChIKey of 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione?
The InChIKey is FQKMOPFHQLEPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-6-7(10)13-8(11)9(6,12)5(2)3/h5-6,12H,4H2,1-3H3.
What are the key properties of 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione?
4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione has a molecular weight of 186.21 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione is sourced from PubChem (CID 142762030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).