2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C14H20O5 — CID 66962809

IUPAC2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCO)=C(C)C1=O
InChIInChI=1S/C14H20O5/c1-9-10(7-5-4-6-8-15)12(17)14(19-3)13(18-2)11(9)16/h15H,4-8H2,1-3H3
InChIKeyKNGSUKZGWKUMRK-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.51
Rot. Bonds7

About 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 66962809) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID66962809
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCO)=C(C)C1=O
InChIInChI=1S/C14H20O5/c1-9-10(7-5-4-6-8-15)12(17)14(19-3)13(18-2)11(9)16/h15H,4-8H2,1-3H3
InChIKeyKNGSUKZGWKUMRK-UHFFFAOYSA-N
XLogP1.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Idebenone
CID 3686
Decylubiquinone
CID 2971
5-O-Methylembelin
CID 171489
Sorgoleone
CID 6475682
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
2-Hydroxy-5-methoxy-3-pentadecyl[1,4]benzoquinone
CID 4984595
Sorgoleone 358
CID 14427830
2,5-Dimethoxy-3-undecyl-[1,4]benzoquinone
CID 5086864
Sorgoleone-360
CID 76308647
Sorgoleone-362
CID 76312344
2,5-Dihexyl-3,6-dihydroxybenzo-1,4-quinone
CID 271295

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 66962809) is 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCO)=C(C)C1=O.
What is the InChIKey of 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KNGSUKZGWKUMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9-10(7-5-4-6-8-15)12(17)14(19-3)13(18-2)11(9)16/h15H,4-8H2,1-3H3.
What are the key properties of 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 268.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 66962809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).