3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one

C12H18O5 — CID 139586371

IUPAC3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one
SMILESCOC1=C(OC)C(O)C(C(C)C(C)=O)=CC1O
InChIInChI=1S/C12H18O5/c1-6(7(2)13)8-5-9(14)11(16-3)12(17-4)10(8)15/h5-6,9-10,14-15H,1-4H3
InChIKeyUJZDFPDTYYDIPI-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.38
Rot. Bonds4

About 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one

3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one (PubChem CID 139586371) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one
PubChem CID139586371
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one
SMILESCOC1=C(OC)C(O)C(C(C)C(C)=O)=CC1O
InChIInChI=1S/C12H18O5/c1-6(7(2)13)8-5-9(14)11(16-3)12(17-4)10(8)15/h5-6,9-10,14-15H,1-4H3
InChIKeyUJZDFPDTYYDIPI-UHFFFAOYSA-N
XLogP0.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one?
The IUPAC name of 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one (CID 139586371) is 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one.
What is the SMILES notation for 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one?
The canonical SMILES for 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one is COC1=C(OC)C(O)C(C(C)C(C)=O)=CC1O.
What is the InChIKey of 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one?
The InChIKey is UJZDFPDTYYDIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-6(7(2)13)8-5-9(14)11(16-3)12(17-4)10(8)15/h5-6,9-10,14-15H,1-4H3.
What are the key properties of 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one?
3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one has a molecular weight of 242.27 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one is sourced from PubChem (CID 139586371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).