2-cycloheptyloxynaphthalene-1,4-dione

C17H18O3 — CID 177248669

IUPAC2-cycloheptyloxynaphthalene-1,4-dione
SMILESO=C1C=C(OC2CCCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C17H18O3/c18-15-11-16(20-12-7-3-1-2-4-8-12)17(19)14-10-6-5-9-13(14)15/h5-6,9-12H,1-4,7-8H2
InChIKeyIXKQBXNBIULDMJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.69
Rot. Bonds2

About 2-cycloheptyloxynaphthalene-1,4-dione

2-cycloheptyloxynaphthalene-1,4-dione (PubChem CID 177248669) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-cycloheptyloxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-cycloheptyloxynaphthalene-1,4-dione
PubChem CID177248669
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-cycloheptyloxynaphthalene-1,4-dione
SMILESO=C1C=C(OC2CCCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C17H18O3/c18-15-11-16(20-12-7-3-1-2-4-8-12)17(19)14-10-6-5-9-13(14)15/h5-6,9-12H,1-4,7-8H2
InChIKeyIXKQBXNBIULDMJ-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyloxynaphthalene-1,4-dione?
The IUPAC name of 2-cycloheptyloxynaphthalene-1,4-dione (CID 177248669) is 2-cycloheptyloxynaphthalene-1,4-dione.
What is the SMILES notation for 2-cycloheptyloxynaphthalene-1,4-dione?
The canonical SMILES for 2-cycloheptyloxynaphthalene-1,4-dione is O=C1C=C(OC2CCCCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-cycloheptyloxynaphthalene-1,4-dione?
The InChIKey is IXKQBXNBIULDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c18-15-11-16(20-12-7-3-1-2-4-8-12)17(19)14-10-6-5-9-13(14)15/h5-6,9-12H,1-4,7-8H2.
What are the key properties of 2-cycloheptyloxynaphthalene-1,4-dione?
2-cycloheptyloxynaphthalene-1,4-dione has a molecular weight of 270.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyloxynaphthalene-1,4-dione is sourced from PubChem (CID 177248669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).