1-(3,3-dimethylbutyl)-2-phenoxybenzene

C18H22O — CID 158619324

IUPAC1-(3,3-dimethylbutyl)-2-phenoxybenzene
SMILESCC(C)(C)CCc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H22O/c1-18(2,3)14-13-15-9-7-8-12-17(15)19-16-10-5-4-6-11-16/h4-12H,13-14H2,1-3H3
InChIKeyHXUJYHTWULGWFE-UHFFFAOYSA-N
MW254.37 g/mol
LogP5.46
Rot. Bonds4

About 1-(3,3-dimethylbutyl)-2-phenoxybenzene

1-(3,3-dimethylbutyl)-2-phenoxybenzene (PubChem CID 158619324) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-2-phenoxybenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-2-phenoxybenzene
PubChem CID158619324
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1-(3,3-dimethylbutyl)-2-phenoxybenzene
SMILESCC(C)(C)CCc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H22O/c1-18(2,3)14-13-15-9-7-8-12-17(15)19-16-10-5-4-6-11-16/h4-12H,13-14H2,1-3H3
InChIKeyHXUJYHTWULGWFE-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-(3,3-dimethylbutyl)-2-methoxybenzene
CID 15437580
2-(2-phenoxyphenyl)ethanethiol
CID 164663876
1-(3,3-dimethylbutyl)-4-phenoxybenzene
CID 59674279
1-pentadecyl-2-phenoxybenzene
CID 101290758
3-(2-phenoxyphenyl)propan-1-amine;phosphane
CID 175469418
methanidyl-[2-(2-phenoxyphenyl)ethyl]azanium
CID 91541094
dimethyl-[(2-phenoxyphenyl)methyl]sulfanium chloride
CID 88775761
4-[2-(2-phenoxyphenyl)ethyl]benzoic acid
CID 22400838
1-benzyl-2-phenoxybenzene;phosphane
CID 174871749
N-(2,2-dimethylpropyl)-N-[(2-phenoxyphenyl)methyl]piperidin-4-amine
CID 57428658
1-phenoxy-2-[2-(2-phenoxyphenyl)propan-2-yl]benzene
CID 19890139
1-(bromomethyl)-2-(4-tert-butylphenoxy)benzene
CID 75365477

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-2-phenoxybenzene?
The IUPAC name of 1-(3,3-dimethylbutyl)-2-phenoxybenzene (CID 158619324) is 1-(3,3-dimethylbutyl)-2-phenoxybenzene.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-2-phenoxybenzene?
The canonical SMILES for 1-(3,3-dimethylbutyl)-2-phenoxybenzene is CC(C)(C)CCc1ccccc1Oc1ccccc1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-2-phenoxybenzene?
The InChIKey is HXUJYHTWULGWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-18(2,3)14-13-15-9-7-8-12-17(15)19-16-10-5-4-6-11-16/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutyl)-2-phenoxybenzene?
1-(3,3-dimethylbutyl)-2-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)-2-phenoxybenzene is sourced from PubChem (CID 158619324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).