1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate

C23H36O2 — CID 159438295

IUPAC1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C#Cc1ccc(C(C)(C)C)cc1.CCOC(=O)C(C)(C)C
InChIInChI=1S/C16H22.C7H14O2/c1-15(2,3)12-11-13-7-9-14(10-8-13)16(4,5)6;1-5-9-6(8)7(2,3)4/h7-10H,1-6H3;5H2,1-4H3
InChIKeyLRVVKBQSBWENTB-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.98
Rot. Bonds1

About 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate

1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate (PubChem CID 159438295) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate
PubChem CID159438295
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C#Cc1ccc(C(C)(C)C)cc1.CCOC(=O)C(C)(C)C
InChIInChI=1S/C16H22.C7H14O2/c1-15(2,3)12-11-13-7-9-14(10-8-13)16(4,5)6;1-5-9-6(8)7(2,3)4/h7-10H,1-6H3;5H2,1-4H3
InChIKeyLRVVKBQSBWENTB-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
CID 11471271
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
ethyl 2-(4-tert-butylphenyl)-2-(propan-2-ylamino)propanoate
CID 60786846
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate
CID 125497316
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate
CID 64541814

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate (CID 159438295) is 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate is CC(C)(C)C#Cc1ccc(C(C)(C)C)cc1.CCOC(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate?
The InChIKey is LRVVKBQSBWENTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22.C7H14O2/c1-15(2,3)12-11-13-7-9-14(10-8-13)16(4,5)6;1-5-9-6(8)7(2,3)4/h7-10H,1-6H3;5H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate?
1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate has a molecular weight of 344.54 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159438295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).