(2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione

C13H20O3 — CID 139586351

IUPAC(2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione
SMILESCC[C@@H](C)C1=C(CO)C(=O)[C@](C)(CC)C1=O
InChIInChI=1S/C13H20O3/c1-5-8(3)10-9(7-14)11(15)13(4,6-2)12(10)16/h8,14H,5-7H2,1-4H3/t8-,13+/m1/s1
InChIKeyKLBYHSGDRHDUSA-OQPBUACISA-N
MW224.30 g/mol
LogP1.89
Rot. Bonds4

About (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione

(2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione (PubChem CID 139586351) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name(2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione
PubChem CID139586351
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione
SMILESCC[C@@H](C)C1=C(CO)C(=O)[C@](C)(CC)C1=O
InChIInChI=1S/C13H20O3/c1-5-8(3)10-9(7-14)11(15)13(4,6-2)12(10)16/h8,14H,5-7H2,1-4H3/t8-,13+/m1/s1
InChIKeyKLBYHSGDRHDUSA-OQPBUACISA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione with MolForge

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Related Compounds

Cespitularin F
CID 11120662
Cespitularin G
CID 11130380
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
3,5-Dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one
CID 15659419
(3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one
CID 44567223
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 132520339
(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 155558868
1beta-hydroxybrassicicene Q
CID 156010246
(1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 10776068
(1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 10848307
Phomotenone
CID 52953427
4,11-Bis(hydroxymethyl)-11-methyl-8-methylene-, [1
CID 14396678

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione?
The IUPAC name of (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione (CID 139586351) is (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione?
The canonical SMILES for (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione is CC[C@@H](C)C1=C(CO)C(=O)[C@](C)(CC)C1=O.
What is the InChIKey of (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione?
The InChIKey is KLBYHSGDRHDUSA-OQPBUACISA-N. The full InChI is InChI=1S/C13H20O3/c1-5-8(3)10-9(7-14)11(15)13(4,6-2)12(10)16/h8,14H,5-7H2,1-4H3/t8-,13+/m1/s1.
What are the key properties of (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione?
(2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione has a molecular weight of 224.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 139586351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).