1-tert-butyl-4-(2,2-diethoxyethyl)benzene

C16H26O2 — CID 119030887

IUPAC1-tert-butyl-4-(2,2-diethoxyethyl)benzene
SMILESCCOC(Cc1ccc(C(C)(C)C)cc1)OCC
InChIInChI=1S/C16H26O2/c1-6-17-15(18-7-2)12-13-8-10-14(11-9-13)16(3,4)5/h8-11,15H,6-7,12H2,1-5H3
InChIKeyKQFSLJGXIDKVOF-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.93
Rot. Bonds6

About 1-tert-butyl-4-(2,2-diethoxyethyl)benzene

1-tert-butyl-4-(2,2-diethoxyethyl)benzene (PubChem CID 119030887) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,2-diethoxyethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(2,2-diethoxyethyl)benzene
PubChem CID119030887
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-tert-butyl-4-(2,2-diethoxyethyl)benzene
SMILESCCOC(Cc1ccc(C(C)(C)C)cc1)OCC
InChIInChI=1S/C16H26O2/c1-6-17-15(18-7-2)12-13-8-10-14(11-9-13)16(3,4)5/h8-11,15H,6-7,12H2,1-5H3
InChIKeyKQFSLJGXIDKVOF-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-(2,2-diethoxyethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylphenyl)-3-ethoxybutan-2-ol
CID 64541572
[4-(2,2-diethoxyethyl)phenyl]sulfanylphosphane
CID 69302502
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
[3-(4-tert-butylphenyl)-1-cyclopropyl-1-ethoxypropan-2-yl]hydrazine
CID 105273143
1-tert-butyl-4-ethylbenzene
CID 157359507
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976
1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene
CID 63471410
[1-(4-tert-butylphenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]hydrazine
CID 105296584
1-tert-butyl-4-(3,3-diethoxyprop-1-enyl)benzene
CID 171483639
1-(2-azidopropyl)-4-tert-butylbenzene
CID 122211561

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,2-diethoxyethyl)benzene?
The IUPAC name of 1-tert-butyl-4-(2,2-diethoxyethyl)benzene (CID 119030887) is 1-tert-butyl-4-(2,2-diethoxyethyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(2,2-diethoxyethyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(2,2-diethoxyethyl)benzene is CCOC(Cc1ccc(C(C)(C)C)cc1)OCC.
What is the InChIKey of 1-tert-butyl-4-(2,2-diethoxyethyl)benzene?
The InChIKey is KQFSLJGXIDKVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-17-15(18-7-2)12-13-8-10-14(11-9-13)16(3,4)5/h8-11,15H,6-7,12H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(2,2-diethoxyethyl)benzene?
1-tert-butyl-4-(2,2-diethoxyethyl)benzene has a molecular weight of 250.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,2-diethoxyethyl)benzene is sourced from PubChem (CID 119030887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).