3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one

C16H22O2 — CID 79197981

IUPAC3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
SMILESCOC(C)(C)C(=O)CC1CCCc2ccccc21
InChIInChI=1S/C16H22O2/c1-16(2,18-3)15(17)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-5,7,10,13H,6,8-9,11H2,1-3H3
InChIKeyOITMWSSEBFVJBQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.49
Rot. Bonds4

About 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one

3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one (PubChem CID 79197981) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
PubChem CID79197981
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
SMILESCOC(C)(C)C(=O)CC1CCCc2ccccc21
InChIInChI=1S/C16H22O2/c1-16(2,18-3)15(17)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-5,7,10,13H,6,8-9,11H2,1-3H3
InChIKeyOITMWSSEBFVJBQ-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153
3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 114964179
3-amino-4-methoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 116593963
3-methoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)hexan-2-one
CID 116708142
3-methyl-4-(methylamino)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 116586776
3-ethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 64540894
methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetate
CID 63771406
1-methylsulfanyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
CID 63772473
7-amino-5,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)heptan-2-one
CID 116574746
1-(ethylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
CID 116562462
4-propoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 105082812
[3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-yl]hydrazine
CID 105245335

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one?
The IUPAC name of 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one (CID 79197981) is 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one.
What is the SMILES notation for 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one?
The canonical SMILES for 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one is COC(C)(C)C(=O)CC1CCCc2ccccc21.
What is the InChIKey of 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one?
The InChIKey is OITMWSSEBFVJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,18-3)15(17)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-5,7,10,13H,6,8-9,11H2,1-3H3.
What are the key properties of 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one?
3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one is sourced from PubChem (CID 79197981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).