1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane

C22H32O — CID 145059782

IUPAC1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane
SMILESCC.CCCC(c1ccc(Oc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C20H26O.C2H6/c1-5-9-19(20(2,3)4)16-12-14-18(15-13-16)21-17-10-7-6-8-11-17;1-2/h6-8,10-15,19H,5,9H2,1-4H3;1-2H3
InChIKeyRDUQABBYTSRXEI-UHFFFAOYSA-N
MW312.50 g/mol
LogP7.43
Rot. Bonds5

About 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane

1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane (PubChem CID 145059782) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane.

Molecular Properties

Compound Name1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane
PubChem CID145059782
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane
SMILESCC.CCCC(c1ccc(Oc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C20H26O.C2H6/c1-5-9-19(20(2,3)4)16-12-14-18(15-13-16)21-17-10-7-6-8-11-17;1-2/h6-8,10-15,19H,5,9H2,1-4H3;1-2H3
InChIKeyRDUQABBYTSRXEI-UHFFFAOYSA-N
XLogP7.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-methyl-1-(4-phenoxyphenyl)butan-1-amine
CID 19069357
(1R)-N-methyl-1-(4-phenoxyphenyl)butan-1-amine
CID 54006451
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
ethane;phenoxybenzene;propane
CID 90923491
ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
CID 170769843
(1R)-1-(4-phenoxyphenyl)hexan-1-amine
CID 28979758
1-(1-bromoheptyl)-4-phenoxybenzene
CID 114753560
N-[1-(4-chlorophenyl)butyl]-4-phenoxyaniline
CID 4712113
(6,6,6-trifluoro-2,2-dimethylhexan-3-yl)benzene
CID 137470880
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
N-ethyl-1-(4-phenoxyphenyl)ethanamine
CID 43285534
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane?
The IUPAC name of 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane (CID 145059782) is 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane.
What is the SMILES notation for 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane?
The canonical SMILES for 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane is CC.CCCC(c1ccc(Oc2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane?
The InChIKey is RDUQABBYTSRXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O.C2H6/c1-5-9-19(20(2,3)4)16-12-14-18(15-13-16)21-17-10-7-6-8-11-17;1-2/h6-8,10-15,19H,5,9H2,1-4H3;1-2H3.
What are the key properties of 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane?
1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane has a molecular weight of 312.50 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane is sourced from PubChem (CID 145059782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).