5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C13H20O3 — CID 85435827

IUPAC5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCOCOC1CCCC2=CC(=O)CCC21C
InChIInChI=1S/C13H20O3/c1-13-7-6-11(14)8-10(13)4-3-5-12(13)16-9-15-2/h8,12H,3-7,9H2,1-2H3
InChIKeyWAQWNRKKXKPQTC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds3

About 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 85435827) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID85435827
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCOCOC1CCCC2=CC(=O)CCC21C
InChIInChI=1S/C13H20O3/c1-13-7-6-11(14)8-10(13)4-3-5-12(13)16-9-15-2/h8,12H,3-7,9H2,1-2H3
InChIKeyWAQWNRKKXKPQTC-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 85435827) is 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is COCOC1CCCC2=CC(=O)CCC21C.
What is the InChIKey of 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is WAQWNRKKXKPQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13-7-6-11(14)8-10(13)4-3-5-12(13)16-9-15-2/h8,12H,3-7,9H2,1-2H3.
What are the key properties of 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 85435827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).