5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one

C14H18O3 — CID 13357311

IUPAC5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCOc1ccc(OCC)c2c1CCCC2=O
InChIInChI=1S/C14H18O3/c1-3-16-12-8-9-13(17-4-2)14-10(12)6-5-7-11(14)15/h8-9H,3-7H2,1-2H3
InChIKeyBIVBZGSBMLFIDV-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.00
Rot. Bonds4

About 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one

5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 13357311) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID13357311
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCOc1ccc(OCC)c2c1CCCC2=O
InChIInChI=1S/C14H18O3/c1-3-16-12-8-9-13(17-4-2)14-10(12)6-5-7-11(14)15/h8-9H,3-7H2,1-2H3
InChIKeyBIVBZGSBMLFIDV-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one (CID 13357311) is 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one is CCOc1ccc(OCC)c2c1CCCC2=O.
What is the InChIKey of 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BIVBZGSBMLFIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-16-12-8-9-13(17-4-2)14-10(12)6-5-7-11(14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one?
5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 234.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 13357311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).