1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone

C16H18O3 — CID 872909

IUPAC1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone
SMILESCOc1cc(C)cc2cc(C)c(C(C)=O)c(OC)c12
InChIInChI=1S/C16H18O3/c1-9-6-12-8-10(2)14(11(3)17)16(19-5)15(12)13(7-9)18-4/h6-8H,1-5H3
InChIKeyHFLLUOHLNRRCQM-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.68
Rot. Bonds3

About 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone

1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone (PubChem CID 872909) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone
PubChem CID872909
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone
SMILESCOc1cc(C)cc2cc(C)c(C(C)=O)c(OC)c12
InChIInChI=1S/C16H18O3/c1-9-6-12-8-10(2)14(11(3)17)16(19-5)15(12)13(7-9)18-4/h6-8H,1-5H3
InChIKeyHFLLUOHLNRRCQM-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone?
The IUPAC name of 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone (CID 872909) is 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone.
What is the SMILES notation for 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone?
The canonical SMILES for 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone is COc1cc(C)cc2cc(C)c(C(C)=O)c(OC)c12.
What is the InChIKey of 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone?
The InChIKey is HFLLUOHLNRRCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-9-6-12-8-10(2)14(11(3)17)16(19-5)15(12)13(7-9)18-4/h6-8H,1-5H3.
What are the key properties of 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone?
1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone has a molecular weight of 258.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone is sourced from PubChem (CID 872909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).