2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione

C12H14O5 — CID 163065511

IUPAC2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C([C@H](C)C(C)=O)=CC1=O
InChIInChI=1S/C12H14O5/c1-6(7(2)13)8-5-9(14)11(16-3)12(17-4)10(8)15/h5-6H,1-4H3/t6-/m1/s1
InChIKeyKVNLATMBLJHWHU-ZCFIWIBFSA-N
MW238.24 g/mol
LogP0.79
Rot. Bonds4

About 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 163065511) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID163065511
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C([C@H](C)C(C)=O)=CC1=O
InChIInChI=1S/C12H14O5/c1-6(7(2)13)8-5-9(14)11(16-3)12(17-4)10(8)15/h5-6H,1-4H3/t6-/m1/s1
InChIKeyKVNLATMBLJHWHU-ZCFIWIBFSA-N
XLogP0.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 163065511) is 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C([C@H](C)C(C)=O)=CC1=O.
What is the InChIKey of 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KVNLATMBLJHWHU-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H14O5/c1-6(7(2)13)8-5-9(14)11(16-3)12(17-4)10(8)15/h5-6H,1-4H3/t6-/m1/s1.
What are the key properties of 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 238.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163065511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).