7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C11H16O2 — CID 141317765

IUPAC7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCOC1CCC2=C(C1)C(=O)CCC2
InChIInChI=1S/C11H16O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h9H,2-7H2,1H3
InChIKeyYXNDBCKNHRNCKO-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.23
Rot. Bonds1

About 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 141317765) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID141317765
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCOC1CCC2=C(C1)C(=O)CCC2
InChIInChI=1S/C11H16O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h9H,2-7H2,1H3
InChIKeyYXNDBCKNHRNCKO-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 141317765) is 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is COC1CCC2=C(C1)C(=O)CCC2.
What is the InChIKey of 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is YXNDBCKNHRNCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h9H,2-7H2,1H3.
What are the key properties of 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 141317765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).