1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

C21H28O — CID 4131080

IUPAC1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H28O/c1-20(2,3)16-21(4,5)18-11-13-19(14-12-18)22-15-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3
InChIKeyGQFZXKVFJPVNDS-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.98
Rot. Bonds5

About 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 4131080) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID4131080
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H28O/c1-20(2,3)16-21(4,5)18-11-13-19(14-12-18)22-15-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3
InChIKeyGQFZXKVFJPVNDS-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 4131080) is 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is CC(C)(C)CC(C)(C)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is GQFZXKVFJPVNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-20(2,3)16-21(4,5)18-11-13-19(14-12-18)22-15-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3.
What are the key properties of 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 296.45 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 4131080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).