1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene

C21H28O — CID 123620932

IUPAC1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene
SMILESCCC(C)(C)CC(C)(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H28O/c1-6-20(2,3)16-21(4,5)17-12-14-19(15-13-17)22-18-10-8-7-9-11-18/h7-15H,6,16H2,1-5H3
InChIKeyNQJRMPSJIPPNFG-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.58
Rot. Bonds6

About 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene

1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene (PubChem CID 123620932) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene.

Molecular Properties

Compound Name1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene
PubChem CID123620932
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene
SMILESCCC(C)(C)CC(C)(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H28O/c1-6-20(2,3)16-21(4,5)17-12-14-19(15-13-17)22-18-10-8-7-9-11-18/h7-15H,6,16H2,1-5H3
InChIKeyNQJRMPSJIPPNFG-UHFFFAOYSA-N
XLogP6.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Methoxychlor
CID 4115
Bisphenol A diglycidyl ether
CID 2286
Propargite
CID 4936
Etofenprox
CID 71245
Cyclofenil
CID 2898
Xanthene
CID 7107
p-tert-Butylphenyl glycidyl ether
CID 18360
4-Propylanisole
CID 7702
Triton X 100
CID 5590
4-Methoxybiphenyl
CID 11943
2-(4-(1,1-Dimethylethyl)phenoxy)cyclohexanol
CID 16033
Diethylstilbestrol Dipropionate
CID 657220

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene?
The IUPAC name of 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene (CID 123620932) is 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene.
What is the SMILES notation for 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene?
The canonical SMILES for 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene is CCC(C)(C)CC(C)(C)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene?
The InChIKey is NQJRMPSJIPPNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-6-20(2,3)16-21(4,5)17-12-14-19(15-13-17)22-18-10-8-7-9-11-18/h7-15H,6,16H2,1-5H3.
What are the key properties of 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene?
1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene has a molecular weight of 296.45 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene is sourced from PubChem (CID 123620932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).