2,4-ditert-butyl-1-prop-2-ynoxybenzene

C17H24O — CID 50886344

IUPAC2,4-ditert-butyl-1-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C17H24O/c1-8-11-18-15-10-9-13(16(2,3)4)12-14(15)17(5,6)7/h1,9-10,12H,11H2,2-7H3
InChIKeyCFAFSCUZMGZZNL-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.29
Rot. Bonds2

About 2,4-ditert-butyl-1-prop-2-ynoxybenzene

2,4-ditert-butyl-1-prop-2-ynoxybenzene (PubChem CID 50886344) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-prop-2-ynoxybenzene.

Molecular Properties

Compound Name2,4-ditert-butyl-1-prop-2-ynoxybenzene
PubChem CID50886344
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name2,4-ditert-butyl-1-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C17H24O/c1-8-11-18-15-10-9-13(16(2,3)4)12-14(15)17(5,6)7/h1,9-10,12H,11H2,2-7H3
InChIKeyCFAFSCUZMGZZNL-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
CID 145055436
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
dibismuth;tris((2,4-ditert-butylphenyl) phosphite)
CID 159144248
2-bis(2,4-ditert-butylphenoxy)phosphanylethyl-bis(2,4-ditert-butylphenoxy)phosphane
CID 139718939
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
1-(2,4-ditert-butylphenoxy)pentan-2-ol
CID 63470439
1-(2,4-ditert-butylphenoxy)-N-methylbutan-2-amine
CID 63473970
2,4-ditert-butyl-1-[2-(1-methoxyethoxy)ethoxy]benzene
CID 20728990

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-prop-2-ynoxybenzene?
The IUPAC name of 2,4-ditert-butyl-1-prop-2-ynoxybenzene (CID 50886344) is 2,4-ditert-butyl-1-prop-2-ynoxybenzene.
What is the SMILES notation for 2,4-ditert-butyl-1-prop-2-ynoxybenzene?
The canonical SMILES for 2,4-ditert-butyl-1-prop-2-ynoxybenzene is C#CCOc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-1-prop-2-ynoxybenzene?
The InChIKey is CFAFSCUZMGZZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-8-11-18-15-10-9-13(16(2,3)4)12-14(15)17(5,6)7/h1,9-10,12H,11H2,2-7H3.
What are the key properties of 2,4-ditert-butyl-1-prop-2-ynoxybenzene?
2,4-ditert-butyl-1-prop-2-ynoxybenzene has a molecular weight of 244.38 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-prop-2-ynoxybenzene is sourced from PubChem (CID 50886344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).