1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione

C17H18O3 — CID 3056829

IUPAC1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(C)=O)c2ccccc12
InChIInChI=1S/C17H18O3/c1-3-20-17-11-9-14(16(19)10-8-12(2)18)13-6-4-5-7-15(13)17/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeyYZXWLRPEQHZVAE-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.79
Rot. Bonds6

About 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione

1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione (PubChem CID 3056829) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione
PubChem CID3056829
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(C)=O)c2ccccc12
InChIInChI=1S/C17H18O3/c1-3-20-17-11-9-14(16(19)10-8-12(2)18)13-6-4-5-7-15(13)17/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeyYZXWLRPEQHZVAE-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione?
The IUPAC name of 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione (CID 3056829) is 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione?
The canonical SMILES for 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione is CCOc1ccc(C(=O)CCC(C)=O)c2ccccc12.
What is the InChIKey of 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione?
The InChIKey is YZXWLRPEQHZVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-20-17-11-9-14(16(19)10-8-12(2)18)13-6-4-5-7-15(13)17/h4-7,9,11H,3,8,10H2,1-2H3.
What are the key properties of 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione?
1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione has a molecular weight of 270.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxynaphthalen-1-yl)pentane-1,4-dione is sourced from PubChem (CID 3056829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).