4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one

C8H12O4 — CID 71399306

IUPAC4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one
SMILESCOC1(OC)C(=O)C=C(C)C1O
InChIInChI=1S/C8H12O4/c1-5-4-6(9)8(11-2,12-3)7(5)10/h4,7,10H,1-3H3
InChIKeyQGJGHTMBOVPHMT-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds2

About 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one

4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one (PubChem CID 71399306) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one
PubChem CID71399306
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one
SMILESCOC1(OC)C(=O)C=C(C)C1O
InChIInChI=1S/C8H12O4/c1-5-4-6(9)8(11-2,12-3)7(5)10/h4,7,10H,1-3H3
InChIKeyQGJGHTMBOVPHMT-UHFFFAOYSA-N
XLogP-0.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one
CID 132820609
5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 91122993
methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15418708
4-hydroxy-3,6-dimethyl-6-propan-2-ylcyclohex-2-en-1-one
CID 130146495
4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 72828494
(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10849484
6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 100948449
methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10493285
methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate
CID 146167804
methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate
CID 101401913
4,5-dimethylspiro[2.4]hept-5-en-7-one
CID 102097578

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one (CID 71399306) is 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one is COC1(OC)C(=O)C=C(C)C1O.
What is the InChIKey of 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one?
The InChIKey is QGJGHTMBOVPHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-4-6(9)8(11-2,12-3)7(5)10/h4,7,10H,1-3H3.
What are the key properties of 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one?
4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 71399306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).