2,3-dibutoxynaphthalene-1,4-dione

C18H22O4 — CID 19886753

IUPAC2,3-dibutoxynaphthalene-1,4-dione
SMILESCCCCOC1=C(OCCCC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22O4/c1-3-5-11-21-17-15(19)13-9-7-8-10-14(13)16(20)18(17)22-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyKDAMKSNOVYKFJN-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.91
Rot. Bonds8

About 2,3-dibutoxynaphthalene-1,4-dione

2,3-dibutoxynaphthalene-1,4-dione (PubChem CID 19886753) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,3-dibutoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-dibutoxynaphthalene-1,4-dione
PubChem CID19886753
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2,3-dibutoxynaphthalene-1,4-dione
SMILESCCCCOC1=C(OCCCC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22O4/c1-3-5-11-21-17-15(19)13-9-7-8-10-14(13)16(20)18(17)22-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyKDAMKSNOVYKFJN-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutoxynaphthalene-1,4-dione?
The IUPAC name of 2,3-dibutoxynaphthalene-1,4-dione (CID 19886753) is 2,3-dibutoxynaphthalene-1,4-dione.
What is the SMILES notation for 2,3-dibutoxynaphthalene-1,4-dione?
The canonical SMILES for 2,3-dibutoxynaphthalene-1,4-dione is CCCCOC1=C(OCCCC)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,3-dibutoxynaphthalene-1,4-dione?
The InChIKey is KDAMKSNOVYKFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-3-5-11-21-17-15(19)13-9-7-8-10-14(13)16(20)18(17)22-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 2,3-dibutoxynaphthalene-1,4-dione?
2,3-dibutoxynaphthalene-1,4-dione has a molecular weight of 302.37 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutoxynaphthalene-1,4-dione is sourced from PubChem (CID 19886753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).