ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate

C13H20O4 — CID 135084442

IUPACethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(CCCO)C(=O)C(C)(C)C1
InChIInChI=1S/C13H20O4/c1-4-17-12(16)10-8-13(2,3)11(15)9(10)6-5-7-14/h14H,4-8H2,1-3H3
InChIKeyQSLOBFNMUHBBPR-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.62
Rot. Bonds5

About ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate

ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate (PubChem CID 135084442) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate
PubChem CID135084442
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(CCCO)C(=O)C(C)(C)C1
InChIInChI=1S/C13H20O4/c1-4-17-12(16)10-8-13(2,3)11(15)9(10)6-5-7-14/h14H,4-8H2,1-3H3
InChIKeyQSLOBFNMUHBBPR-UHFFFAOYSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Puraquinonic acid
CID 11196332
methyl (3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 132010028
2-(2-Carboxyethyl)-6,6-dimethyl-3-oxocyclohex-1-enecarboxylic acid
CID 534589
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
CID 586472
Methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
Ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 14370540
Ethyl 8-hydroxy-7-methylspiro[4.5]dec-6-ene-6-carboxylate
CID 68725948
1-Cyclopentene-1-carboxylic acid, 2-methyl-3-oxo-4-pentyl-, ethyl ester
CID 9991799
(2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid
CID 11369076
4,5,6,7-Tetrahydro-7,7-dimethyl-5-oxo-3h-isobenzofuranone
CID 91303882
4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one
CID 134953550
methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate
CID 134974993

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate (CID 135084442) is ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate is CCOC(=O)C1=C(CCCO)C(=O)C(C)(C)C1.
What is the InChIKey of ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate?
The InChIKey is QSLOBFNMUHBBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-17-12(16)10-8-13(2,3)11(15)9(10)6-5-7-14/h14H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate?
ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 135084442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).