1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene

C28H42O — CID 66835836

IUPAC1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene
SMILESCCC(C)(C)C(C)(C)c1cccc(Oc2cccc(C(C)(C)C(C)(C)CC)c2)c1
InChIInChI=1S/C28H42O/c1-11-25(3,4)27(7,8)21-15-13-17-23(19-21)29-24-18-14-16-22(20-24)28(9,10)26(5,6)12-2/h13-20H,11-12H2,1-10H3
InChIKeyPNSPDINVSMNMEV-UHFFFAOYSA-N
MW394.64 g/mol
LogP8.91
Rot. Bonds8

About 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene

1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene (PubChem CID 66835836) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene.

Molecular Properties

Compound Name1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene
PubChem CID66835836
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Name1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene
SMILESCCC(C)(C)C(C)(C)c1cccc(Oc2cccc(C(C)(C)C(C)(C)CC)c2)c1
InChIInChI=1S/C28H42O/c1-11-25(3,4)27(7,8)21-15-13-17-23(19-21)29-24-18-14-16-22(20-24)28(9,10)26(5,6)12-2/h13-20H,11-12H2,1-10H3
InChIKeyPNSPDINVSMNMEV-UHFFFAOYSA-N
XLogP8.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620300
2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile
CID 54570589
1-tert-butyl-3-(4-ethenylphenoxy)benzene
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CID 70528205

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene?
The IUPAC name of 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene (CID 66835836) is 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene.
What is the SMILES notation for 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene?
The canonical SMILES for 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene is CCC(C)(C)C(C)(C)c1cccc(Oc2cccc(C(C)(C)C(C)(C)CC)c2)c1.
What is the InChIKey of 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene?
The InChIKey is PNSPDINVSMNMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O/c1-11-25(3,4)27(7,8)21-15-13-17-23(19-21)29-24-18-14-16-22(20-24)28(9,10)26(5,6)12-2/h13-20H,11-12H2,1-10H3.
What are the key properties of 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene?
1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene has a molecular weight of 394.64 g/mol, XLogP of 8.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trimethylpentan-2-yl)-3-[3-(2,3,3-trimethylpentan-2-yl)phenoxy]benzene is sourced from PubChem (CID 66835836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).