2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane

C15H22O — CID 90245552

IUPAC2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane
SMILESCc1cccc(CC2CCOC(C)(C)C2)c1
InChIInChI=1S/C15H22O/c1-12-5-4-6-13(9-12)10-14-7-8-16-15(2,3)11-14/h4-6,9,14H,7-8,10-11H2,1-3H3
InChIKeyOCRNJHLCPXHQSZ-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.74
Rot. Bonds2

About 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane

2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane (PubChem CID 90245552) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane.

Molecular Properties

Compound Name2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane
PubChem CID90245552
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane
SMILESCc1cccc(CC2CCOC(C)(C)C2)c1
InChIInChI=1S/C15H22O/c1-12-5-4-6-13(9-12)10-14-7-8-16-15(2,3)11-14/h4-6,9,14H,7-8,10-11H2,1-3H3
InChIKeyOCRNJHLCPXHQSZ-UHFFFAOYSA-N
XLogP3.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6R)-6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octane
CID 170784978
1-methyl-3-[(3-methylcyclopentyl)methyl]benzene
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1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 95707891
1-methyl-3-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene
CID 158679875
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
3-[(3-methylphenyl)methyl]cycloheptan-1-amine
CID 64504844
1-[(3-ethylcyclohexyl)methyl]-3-methylbenzene
CID 167535995
2-deuterio-7-[(3-methylphenyl)methyl]-2-azaspiro[3.5]nonane
CID 175699539
2,2-dimethyl-3-[(3-methylphenyl)methyl]pyrrolidine
CID 83819660
3-[(3-methylphenyl)methyl]piperidine
CID 17039519
(3S)-3-[(3-methylphenyl)methyl]piperidine
CID 39345685
3-[(3-methylphenyl)methyl]cyclohexan-1-one
CID 64520140

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane?
The IUPAC name of 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane (CID 90245552) is 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane.
What is the SMILES notation for 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane?
The canonical SMILES for 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane is Cc1cccc(CC2CCOC(C)(C)C2)c1.
What is the InChIKey of 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane?
The InChIKey is OCRNJHLCPXHQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-12-5-4-6-13(9-12)10-14-7-8-16-15(2,3)11-14/h4-6,9,14H,7-8,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane?
2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane has a molecular weight of 218.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane is sourced from PubChem (CID 90245552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).