1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one

C17H22O — CID 102027612

IUPAC1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one
SMILESCCC(=O)CCc1ccccc1C#CC(C)(C)C
InChIInChI=1S/C17H22O/c1-5-16(18)11-10-14-8-6-7-9-15(14)12-13-17(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyKQHRNZYGHCCFCT-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.00
Rot. Bonds4

About 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one

1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one (PubChem CID 102027612) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one
PubChem CID102027612
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one
SMILESCCC(=O)CCc1ccccc1C#CC(C)(C)C
InChIInChI=1S/C17H22O/c1-5-16(18)11-10-14-8-6-7-9-15(14)12-13-17(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyKQHRNZYGHCCFCT-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.00
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

(E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol
CID 102036586
1-(6-tert-butyl-2-phenyl-3-pyridinyl)pentan-3-one
CID 134971601
1-(4-phenylphenyl)pentan-3-one
CID 58444061
1-[2-[(E)-2-phenylethenyl]phenyl]pentan-3-one
CID 102380406
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
methanamine;1-phenylpentan-3-one
CID 167492251
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
6-(2-iodophenyl)hexan-3-one
CID 11623608
O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate
CID 122588460
1-isoquinolin-8-ylpentan-3-one
CID 103144159
methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate
CID 102084930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one?
The IUPAC name of 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one (CID 102027612) is 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one.
What is the SMILES notation for 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one?
The canonical SMILES for 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one is CCC(=O)CCc1ccccc1C#CC(C)(C)C.
What is the InChIKey of 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one?
The InChIKey is KQHRNZYGHCCFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-5-16(18)11-10-14-8-6-7-9-15(14)12-13-17(2,3)4/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one?
1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one has a molecular weight of 242.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one is sourced from PubChem (CID 102027612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).