2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione

C16H24O4 — CID 118733916

IUPAC2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C16H24O4/c1-4-5-6-7-8-9-10-12-15(18)14(19-2)11-13(17)16(12)20-3/h11H,4-10H2,1-3H3
InChIKeyHKKNMPGLOUIVOX-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.32
Rot. Bonds9

About 2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione

2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione (PubChem CID 118733916) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione
PubChem CID118733916
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C16H24O4/c1-4-5-6-7-8-9-10-12-15(18)14(19-2)11-13(17)16(12)20-3/h11H,4-10H2,1-3H3
InChIKeyHKKNMPGLOUIVOX-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.32
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-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione (CID 118733916) is 2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O.
What is the InChIKey of 2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HKKNMPGLOUIVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-5-6-7-8-9-10-12-15(18)14(19-2)11-13(17)16(12)20-3/h11H,4-10H2,1-3H3.
What are the key properties of 2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione?
2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 280.36 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-3-octylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118733916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).