2-butoxycyclohexa-2,5-diene-1,4-dione

C10H12O3 — CID 12586482

IUPAC2-butoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3
InChIKeyHJMZRDYOHNBULW-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds4

About 2-butoxycyclohexa-2,5-diene-1,4-dione

2-butoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 12586482) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-butoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-butoxycyclohexa-2,5-diene-1,4-dione
PubChem CID12586482
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-butoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3
InChIKeyHJMZRDYOHNBULW-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
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-butoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-butoxycyclohexa-2,5-diene-1,4-dione (CID 12586482) is 2-butoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-butoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-butoxycyclohexa-2,5-diene-1,4-dione is CCCCOC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-butoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is HJMZRDYOHNBULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-butoxycyclohexa-2,5-diene-1,4-dione?
2-butoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12586482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).