4-[3-(3,4-dimethylphenoxy)propyl]oxane

C16H24O2 — CID 165029250

IUPAC4-[3-(3,4-dimethylphenoxy)propyl]oxane
SMILESCc1ccc(OCCCC2CCOCC2)cc1C
InChIInChI=1S/C16H24O2/c1-13-5-6-16(12-14(13)2)18-9-3-4-15-7-10-17-11-8-15/h5-6,12,15H,3-4,7-11H2,1-2H3
InChIKeyNCNAAIYZHDJRAO-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.89
Rot. Bonds5

About 4-[3-(3,4-dimethylphenoxy)propyl]oxane

4-[3-(3,4-dimethylphenoxy)propyl]oxane (PubChem CID 165029250) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenoxy)propyl]oxane.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenoxy)propyl]oxane
PubChem CID165029250
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name4-[3-(3,4-dimethylphenoxy)propyl]oxane
SMILESCc1ccc(OCCCC2CCOCC2)cc1C
InChIInChI=1S/C16H24O2/c1-13-5-6-16(12-14(13)2)18-9-3-4-15-7-10-17-11-8-15/h5-6,12,15H,3-4,7-11H2,1-2H3
InChIKeyNCNAAIYZHDJRAO-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one
CID 159756974
3-[2-(3,4-dimethylphenoxy)ethyl]azetidine
CID 107391539
4-[3-(4-bromo-3-methylphenoxy)propyl]piperidine
CID 170313042
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
3-[2-(oxan-4-yl)ethoxy]phenol
CID 59526880
N-(cyclopentylmethyl)-2-(3,4-dimethylphenoxy)ethanamine
CID 62571201
1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium
CID 2269412
1,2-dimethyl-4-propoxybenzene
CID 23549082
2-[2-(3,4-dimethylphenoxy)ethyl]cyclopentan-1-amine
CID 79572200
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenoxy)propyl]oxane?
The IUPAC name of 4-[3-(3,4-dimethylphenoxy)propyl]oxane (CID 165029250) is 4-[3-(3,4-dimethylphenoxy)propyl]oxane.
What is the SMILES notation for 4-[3-(3,4-dimethylphenoxy)propyl]oxane?
The canonical SMILES for 4-[3-(3,4-dimethylphenoxy)propyl]oxane is Cc1ccc(OCCCC2CCOCC2)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylphenoxy)propyl]oxane?
The InChIKey is NCNAAIYZHDJRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-13-5-6-16(12-14(13)2)18-9-3-4-15-7-10-17-11-8-15/h5-6,12,15H,3-4,7-11H2,1-2H3.
What are the key properties of 4-[3-(3,4-dimethylphenoxy)propyl]oxane?
4-[3-(3,4-dimethylphenoxy)propyl]oxane has a molecular weight of 248.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenoxy)propyl]oxane is sourced from PubChem (CID 165029250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).