6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione

C14H16O4 — CID 71429934

IUPAC6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione
SMILESCCOC1=CC2=C(CC1OCC)C(=O)C=CC2=O
InChIInChI=1S/C14H16O4/c1-3-17-13-7-9-10(8-14(13)18-4-2)12(16)6-5-11(9)15/h5-7,14H,3-4,8H2,1-2H3
InChIKeyXTDOLYGHAJXBCI-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.72
Rot. Bonds4

About 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione

6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione (PubChem CID 71429934) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione
PubChem CID71429934
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione
SMILESCCOC1=CC2=C(CC1OCC)C(=O)C=CC2=O
InChIInChI=1S/C14H16O4/c1-3-17-13-7-9-10(8-14(13)18-4-2)12(16)6-5-11(9)15/h5-7,14H,3-4,8H2,1-2H3
InChIKeyXTDOLYGHAJXBCI-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione?
The IUPAC name of 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione (CID 71429934) is 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione?
The canonical SMILES for 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione is CCOC1=CC2=C(CC1OCC)C(=O)C=CC2=O.
What is the InChIKey of 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione?
The InChIKey is XTDOLYGHAJXBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-17-13-7-9-10(8-14(13)18-4-2)12(16)6-5-11(9)15/h5-7,14H,3-4,8H2,1-2H3.
What are the key properties of 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione?
6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione has a molecular weight of 248.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-5,6-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 71429934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).