2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione

C12H16O3 — CID 15864843

IUPAC2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C12H16O3/c1-3-4-5-6-9-7-11(14)12(15-2)8-10(9)13/h7-8H,3-6H2,1-2H3
InChIKeyPJDBHFMMKJJSCM-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.18
Rot. Bonds5

About 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione

2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15864843) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID15864843
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C12H16O3/c1-3-4-5-6-9-7-11(14)12(15-2)8-10(9)13/h7-8H,3-6H2,1-2H3
InChIKeyPJDBHFMMKJJSCM-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 15864843) is 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=CC(=O)C(OC)=CC1=O.
What is the InChIKey of 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PJDBHFMMKJJSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-4-5-6-9-7-11(14)12(15-2)8-10(9)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15864843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).