3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C11H14O4 — CID 118733908

IUPAC3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C11H14O4/c1-3-4-5-7-10(13)8(12)6-9(15-2)11(7)14/h6,13H,3-5H2,1-2H3
InChIKeyOWUAHBCSMHXJOY-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.67
Rot. Bonds4

About 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 118733908) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID118733908
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C11H14O4/c1-3-4-5-7-10(13)8(12)6-9(15-2)11(7)14/h6,13H,3-5H2,1-2H3
InChIKeyOWUAHBCSMHXJOY-UHFFFAOYSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 118733908) is 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is CCCCC1=C(O)C(=O)C=C(OC)C1=O.
What is the InChIKey of 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is OWUAHBCSMHXJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-4-5-7-10(13)8(12)6-9(15-2)11(7)14/h6,13H,3-5H2,1-2H3.
What are the key properties of 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 210.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118733908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).