1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene

C26H38O — CID 169096962

IUPAC1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene
SMILESCc1cccc(C(CC(C)(C)C)OC(CC(C)(C)C)c2cccc(C)c2)c1
InChIInChI=1S/C26H38O/c1-19-11-9-13-21(15-19)23(17-25(3,4)5)27-24(18-26(6,7)8)22-14-10-12-20(2)16-22/h9-16,23-24H,17-18H2,1-8H3
InChIKeyFZFISTYMUBWJRT-UHFFFAOYSA-N
MW366.59 g/mol
LogP7.97
Rot. Bonds6

About 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene

1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene (PubChem CID 169096962) has the molecular formula C26H38O and a molecular weight of 366.59 g/mol. Its IUPAC name is 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene
PubChem CID169096962
Molecular FormulaC26H38O
Molecular Weight366.59 g/mol
Exact Mass366.29
IUPAC Name1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene
SMILESCc1cccc(C(CC(C)(C)C)OC(CC(C)(C)C)c2cccc(C)c2)c1
InChIInChI=1S/C26H38O/c1-19-11-9-13-21(15-19)23(17-25(3,4)5)27-24(18-26(6,7)8)22-14-10-12-20(2)16-22/h9-16,23-24H,17-18H2,1-8H3
InChIKeyFZFISTYMUBWJRT-UHFFFAOYSA-N
XLogP7.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N,3,3-tetramethyl-1-(3-methylphenyl)butan-1-amine
CID 138627440
3,3-dimethyl-1-(3-methylphenyl)-N-propylbutan-1-amine
CID 63889825
N-[2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]propan-2-amine
CID 55036222
2-aminooxy-2-(3-methylphenyl)ethanol
CID 105433392
2,2-bis(3-methylphenyl)ethylphosphane
CID 175045111
(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine
CID 93312698
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
1-methyl-3-[3-methyl-3-[2-methyl-3-(3-methylphenyl)butan-2-yl]oxybutan-2-yl]benzene
CID 169097022
N-[2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]propan-1-amine
CID 62108388
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
CID 156764147
(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171249716
1-methyl-3-(2,4,4-trimethylpentoxy)benzene
CID 163995199

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene?
The IUPAC name of 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene (CID 169096962) is 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene.
What is the SMILES notation for 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene?
The canonical SMILES for 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene is Cc1cccc(C(CC(C)(C)C)OC(CC(C)(C)C)c2cccc(C)c2)c1.
What is the InChIKey of 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene?
The InChIKey is FZFISTYMUBWJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O/c1-19-11-9-13-21(15-19)23(17-25(3,4)5)27-24(18-26(6,7)8)22-14-10-12-20(2)16-22/h9-16,23-24H,17-18H2,1-8H3.
What are the key properties of 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene?
1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene has a molecular weight of 366.59 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene is sourced from PubChem (CID 169096962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).