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

C11H16O2 — CID 534313

IUPAC1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCOC1=C2CCCCC2CCC1=O
InChIInChI=1S/C11H16O2/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h8H,2-7H2,1H3
InChIKeyBNANBAKHPCHNTA-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds1

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

1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 534313) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID534313
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCOC1=C2CCCCC2CCC1=O
InChIInChI=1S/C11H16O2/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h8H,2-7H2,1H3
InChIKeyBNANBAKHPCHNTA-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of 1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 534313) is 1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for 1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for 1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is COC1=C2CCCCC2CCC1=O.
What is the InChIKey of 1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is BNANBAKHPCHNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h8H,2-7H2,1H3.
What are the key properties of 1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 534313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).