1-tert-butyl-4-(3-deuteriopropoxy)benzene

C13H20O — CID 177106772

IUPAC1-tert-butyl-4-(3-deuteriopropoxy)benzene
SMILES[2H]CCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20O/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h6-9H,5,10H2,1-4H3/i1D
InChIKeySESHYPWSAOBSOY-MICDWDOJSA-N
MW193.31 g/mol
LogP3.77
Rot. Bonds4

About 1-tert-butyl-4-(3-deuteriopropoxy)benzene

1-tert-butyl-4-(3-deuteriopropoxy)benzene (PubChem CID 177106772) has the molecular formula C13H20O and a molecular weight of 193.31 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-deuteriopropoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(3-deuteriopropoxy)benzene
PubChem CID177106772
Molecular FormulaC13H20O
Molecular Weight193.31 g/mol
Exact Mass193.16
IUPAC Name1-tert-butyl-4-(3-deuteriopropoxy)benzene
SMILES[2H]CCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20O/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h6-9H,5,10H2,1-4H3/i1D
InChIKeySESHYPWSAOBSOY-MICDWDOJSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
1-(2-hydroperoxypropan-2-yl)-4-propoxybenzene
CID 11481238
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
1-(1,1-difluoroethyl)-4-(4-propoxyphenyl)benzene
CID 23188574
1-but-3-enoxy-4-tert-butylbenzene
CID 42600781
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
2-(4-tert-butylphenoxy)ethyl-triethylazanium
CID 3026407
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium
CID 2262208
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
1-tert-butyl-4-[2-(2-chloroethoxy)ethoxy]benzene
CID 63665426
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-deuteriopropoxy)benzene?
The IUPAC name of 1-tert-butyl-4-(3-deuteriopropoxy)benzene (CID 177106772) is 1-tert-butyl-4-(3-deuteriopropoxy)benzene.
What is the SMILES notation for 1-tert-butyl-4-(3-deuteriopropoxy)benzene?
The canonical SMILES for 1-tert-butyl-4-(3-deuteriopropoxy)benzene is [2H]CCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(3-deuteriopropoxy)benzene?
The InChIKey is SESHYPWSAOBSOY-MICDWDOJSA-N. The full InChI is InChI=1S/C13H20O/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h6-9H,5,10H2,1-4H3/i1D.
What are the key properties of 1-tert-butyl-4-(3-deuteriopropoxy)benzene?
1-tert-butyl-4-(3-deuteriopropoxy)benzene has a molecular weight of 193.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-deuteriopropoxy)benzene is sourced from PubChem (CID 177106772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).