2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene

C22H30O2 — CID 178183376

IUPAC2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene
SMILESCOc1ccc(CC(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H30O2/c1-17-7-8-18(2)21(15-17)24-14-6-13-22(3,4)16-19-9-11-20(23-5)12-10-19/h7-12,15H,6,13-14,16H2,1-5H3
InChIKeyIWGZBLNUMBHAEC-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.74
Rot. Bonds8

About 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene

2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene (PubChem CID 178183376) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene
PubChem CID178183376
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene
SMILESCOc1ccc(CC(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H30O2/c1-17-7-8-18(2)21(15-17)24-14-6-13-22(3,4)16-19-9-11-20(23-5)12-10-19/h7-12,15H,6,13-14,16H2,1-5H3
InChIKeyIWGZBLNUMBHAEC-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.74
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

5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene
CID 69082461
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline
CID 54855614
4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855693
3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
CID 54855580
2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855832
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
CID 54855433
[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 20988768
4-methoxy-2-(3-methoxypropoxy)-1-methylbenzene
CID 59177328
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
1-[2-(2,5-dimethylphenoxy)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 112973495
5-(2,5-dimethylphenoxy)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]pentanamide
CID 48503193

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene?
The IUPAC name of 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene (CID 178183376) is 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene is COc1ccc(CC(C)(C)CCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene?
The InChIKey is IWGZBLNUMBHAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-17-7-8-18(2)21(15-17)24-14-6-13-22(3,4)16-19-9-11-20(23-5)12-10-19/h7-12,15H,6,13-14,16H2,1-5H3.
What are the key properties of 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene?
2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene has a molecular weight of 326.48 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene is sourced from PubChem (CID 178183376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).