4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one

C42H54O5 — CID 159604099

IUPAC4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one
SMILESCc1ccccc1OCCOc1cc(C(C)(C)C)ccc1C.Cc1ccccc1OCCOc1cc(CC(=O)C(C)(C)C)ccc1C
InChIInChI=1S/C22H28O3.C20H26O2/c1-16-8-6-7-9-19(16)24-12-13-25-20-14-18(11-10-17(20)2)15-21(23)22(3,4)5;1-15-8-6-7-9-18(15)21-12-13-22-19-14-17(20(3,4)5)11-10-16(19)2/h6-11,14H,12-13,15H2,1-5H3;6-11,14H,12-13H2,1-5H3
InChIKeyMLVWKKKTYFYMSM-UHFFFAOYSA-N
MW638.89 g/mol
LogP9.98
Rot. Bonds12

About 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one

4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one (PubChem CID 159604099) has the molecular formula C42H54O5 and a molecular weight of 638.89 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one
PubChem CID159604099
Molecular FormulaC42H54O5
Molecular Weight638.89 g/mol
Exact Mass638.40
IUPAC Name4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one
SMILESCc1ccccc1OCCOc1cc(C(C)(C)C)ccc1C.Cc1ccccc1OCCOc1cc(CC(=O)C(C)(C)C)ccc1C
InChIInChI=1S/C22H28O3.C20H26O2/c1-16-8-6-7-9-19(16)24-12-13-25-20-14-18(11-10-17(20)2)15-21(23)22(3,4)5;1-15-8-6-7-9-18(15)21-12-13-22-19-14-17(20(3,4)5)11-10-16(19)2/h6-11,14H,12-13,15H2,1-5H3;6-11,14H,12-13H2,1-5H3
InChIKeyMLVWKKKTYFYMSM-UHFFFAOYSA-N
XLogP9.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide
CID 158098131
1-tert-butyl-4-[(2-methylphenoxy)methyl]benzene
CID 59416571
2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
CID 65248196
4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene
CID 126626598
[3-(2-methoxyethoxy)-4-methylphenyl]methanol
CID 118408450
1-tert-butyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969797
2-methyl-N-[2-(2-methylphenoxy)ethoxy]-2-phenylpropanamide
CID 56539537
[2-[2-(2-methylphenoxy)ethoxy]phenyl]methanol
CID 86767907
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
2-methyl-2-[2-(2-methylphenoxy)ethylamino]butanoic acid
CID 79789369
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methylphenoxy)ethyl]urea
CID 60544165
N-[2-[2-(2-methylphenoxy)ethoxy]phenyl]acetamide
CID 9017902

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one?
The IUPAC name of 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one (CID 159604099) is 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one?
The canonical SMILES for 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one is Cc1ccccc1OCCOc1cc(C(C)(C)C)ccc1C.Cc1ccccc1OCCOc1cc(CC(=O)C(C)(C)C)ccc1C.
What is the InChIKey of 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one?
The InChIKey is MLVWKKKTYFYMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3.C20H26O2/c1-16-8-6-7-9-19(16)24-12-13-25-20-14-18(11-10-17(20)2)15-21(23)22(3,4)5;1-15-8-6-7-9-18(15)21-12-13-22-19-14-17(20(3,4)5)11-10-16(19)2/h6-11,14H,12-13,15H2,1-5H3;6-11,14H,12-13H2,1-5H3.
What are the key properties of 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one?
4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one has a molecular weight of 638.89 g/mol, XLogP of 9.98, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one is sourced from PubChem (CID 159604099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).