2,5-ditert-butylnaphthalene-1,4-dione

C18H22O2 — CID 141075231

IUPAC2,5-ditert-butylnaphthalene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)c2c(cccc2C(C)(C)C)C1=O
InChIInChI=1S/C18H22O2/c1-17(2,3)12-9-7-8-11-15(12)14(19)10-13(16(11)20)18(4,5)6/h7-10H,1-6H3
InChIKeyLUKDHLGMMSAZMH-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.34
Rot. Bonds

About 2,5-ditert-butylnaphthalene-1,4-dione

2,5-ditert-butylnaphthalene-1,4-dione (PubChem CID 141075231) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2,5-ditert-butylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2,5-ditert-butylnaphthalene-1,4-dione
PubChem CID141075231
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2,5-ditert-butylnaphthalene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)c2c(cccc2C(C)(C)C)C1=O
InChIInChI=1S/C18H22O2/c1-17(2,3)12-9-7-8-11-15(12)14(19)10-13(16(11)20)18(4,5)6/h7-10H,1-6H3
InChIKeyLUKDHLGMMSAZMH-UHFFFAOYSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5-ditert-butylnaphthalene-1,4-dione?
The IUPAC name of 2,5-ditert-butylnaphthalene-1,4-dione (CID 141075231) is 2,5-ditert-butylnaphthalene-1,4-dione.
What is the SMILES notation for 2,5-ditert-butylnaphthalene-1,4-dione?
The canonical SMILES for 2,5-ditert-butylnaphthalene-1,4-dione is CC(C)(C)C1=CC(=O)c2c(cccc2C(C)(C)C)C1=O.
What is the InChIKey of 2,5-ditert-butylnaphthalene-1,4-dione?
The InChIKey is LUKDHLGMMSAZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-17(2,3)12-9-7-8-11-15(12)14(19)10-13(16(11)20)18(4,5)6/h7-10H,1-6H3.
What are the key properties of 2,5-ditert-butylnaphthalene-1,4-dione?
2,5-ditert-butylnaphthalene-1,4-dione has a molecular weight of 270.37 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butylnaphthalene-1,4-dione is sourced from PubChem (CID 141075231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).