1-(3,3-dimethylbutyl)-4-phenoxybenzene

C18H22O — CID 59674279

IUPAC1-(3,3-dimethylbutyl)-4-phenoxybenzene
SMILESCC(C)(C)CCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H22O/c1-18(2,3)14-13-15-9-11-17(12-10-15)19-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyMCZYWRCVTZWUKI-UHFFFAOYSA-N
MW254.37 g/mol
LogP5.46
Rot. Bonds4

About 1-(3,3-dimethylbutyl)-4-phenoxybenzene

1-(3,3-dimethylbutyl)-4-phenoxybenzene (PubChem CID 59674279) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-phenoxybenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-phenoxybenzene
PubChem CID59674279
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1-(3,3-dimethylbutyl)-4-phenoxybenzene
SMILESCC(C)(C)CCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H22O/c1-18(2,3)14-13-15-9-11-17(12-10-15)19-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyMCZYWRCVTZWUKI-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.37
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-phenoxy-4-(3,3,3-trifluoropropyl)benzene
CID 13188955
1-(3,3-dimethylbutyl)-2-phenoxybenzene
CID 158619324
ethane;1-phenoxy-4-[(4-phenoxyphenyl)methyl]benzene
CID 143793194
1-phenoxy-4-[2-(4-phenoxyphenoxy)ethyl]benzene
CID 130400104
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-amine
CID 95464223
1-[(Z)-pent-3-enyl]-4-phenoxybenzene
CID 83939005
phenoxybenzene;propane-2,2-diol
CID 174556232
1-hex-3-ynyl-4-phenoxybenzene
CID 83938993
1-(2-methoxyethyl)-4-[3-(4-phenoxyphenoxy)phenoxy]benzene
CID 145141271
(NZ)-N-[4-(4-phenoxyphenyl)butan-2-ylidene]hydroxylamine
CID 21296282
N-methyl-N-[(4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 54074832

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-phenoxybenzene?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-phenoxybenzene (CID 59674279) is 1-(3,3-dimethylbutyl)-4-phenoxybenzene.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-phenoxybenzene?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-phenoxybenzene is CC(C)(C)CCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-phenoxybenzene?
The InChIKey is MCZYWRCVTZWUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-18(2,3)14-13-15-9-11-17(12-10-15)19-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutyl)-4-phenoxybenzene?
1-(3,3-dimethylbutyl)-4-phenoxybenzene has a molecular weight of 254.37 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-phenoxybenzene is sourced from PubChem (CID 59674279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).