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

C14H20O4 — CID 20536784

IUPAC2,5-dibutoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC1=CC(=O)C(OCCCC)=CC1=O
InChIInChI=1S/C14H20O4/c1-3-5-7-17-13-9-12(16)14(10-11(13)15)18-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyAYTBJQUJDWNWAT-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds8

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

2,5-dibutoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 20536784) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,5-dibutoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dibutoxycyclohexa-2,5-diene-1,4-dione
PubChem CID20536784
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,5-dibutoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC1=CC(=O)C(OCCCC)=CC1=O
InChIInChI=1S/C14H20O4/c1-3-5-7-17-13-9-12(16)14(10-11(13)15)18-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyAYTBJQUJDWNWAT-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,5-dibutoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dibutoxycyclohexa-2,5-diene-1,4-dione (CID 20536784) is 2,5-dibutoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dibutoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dibutoxycyclohexa-2,5-diene-1,4-dione is CCCCOC1=CC(=O)C(OCCCC)=CC1=O.
What is the InChIKey of 2,5-dibutoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is AYTBJQUJDWNWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-5-7-17-13-9-12(16)14(10-11(13)15)18-8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2,5-dibutoxycyclohexa-2,5-diene-1,4-dione?
2,5-dibutoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 252.31 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 20536784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).