5-butoxynaphthalene-1,4-dione

C14H14O3 — CID 15194033

IUPAC5-butoxynaphthalene-1,4-dione
SMILESCCCCOc1cccc2c1C(=O)C=CC2=O
InChIInChI=1S/C14H14O3/c1-2-3-9-17-13-6-4-5-10-11(15)7-8-12(16)14(10)13/h4-8H,2-3,9H2,1H3
InChIKeyLBKPDQKOOCAOSG-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.80
Rot. Bonds4

About 5-butoxynaphthalene-1,4-dione

5-butoxynaphthalene-1,4-dione (PubChem CID 15194033) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 5-butoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-butoxynaphthalene-1,4-dione
PubChem CID15194033
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name5-butoxynaphthalene-1,4-dione
SMILESCCCCOc1cccc2c1C(=O)C=CC2=O
InChIInChI=1S/C14H14O3/c1-2-3-9-17-13-6-4-5-10-11(15)7-8-12(16)14(10)13/h4-8H,2-3,9H2,1H3
InChIKeyLBKPDQKOOCAOSG-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-butoxynaphthalene-1,4-dione?
The IUPAC name of 5-butoxynaphthalene-1,4-dione (CID 15194033) is 5-butoxynaphthalene-1,4-dione.
What is the SMILES notation for 5-butoxynaphthalene-1,4-dione?
The canonical SMILES for 5-butoxynaphthalene-1,4-dione is CCCCOc1cccc2c1C(=O)C=CC2=O.
What is the InChIKey of 5-butoxynaphthalene-1,4-dione?
The InChIKey is LBKPDQKOOCAOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-2-3-9-17-13-6-4-5-10-11(15)7-8-12(16)14(10)13/h4-8H,2-3,9H2,1H3.
What are the key properties of 5-butoxynaphthalene-1,4-dione?
5-butoxynaphthalene-1,4-dione has a molecular weight of 230.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxynaphthalene-1,4-dione is sourced from PubChem (CID 15194033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).