1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one

C13H17NO2 — CID 114470248

IUPAC1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one
SMILESC=C(C)CCOc1ccc(C(=O)CC)nc1
InChIInChI=1S/C13H17NO2/c1-4-13(15)12-6-5-11(9-14-12)16-8-7-10(2)3/h5-6,9H,2,4,7-8H2,1,3H3
InChIKeyTUOCKVBKGURPLY-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.02
Rot. Bonds6

About 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one

1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one (PubChem CID 114470248) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one
PubChem CID114470248
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one
SMILESC=C(C)CCOc1ccc(C(=O)CC)nc1
InChIInChI=1S/C13H17NO2/c1-4-13(15)12-6-5-11(9-14-12)16-8-7-10(2)3/h5-6,9H,2,4,7-8H2,1,3H3
InChIKeyTUOCKVBKGURPLY-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-octoxy-2-pyridinyl)propan-1-one
CID 112583834
1-[5-(3,4-dichlorophenoxy)-2-pyridinyl]propan-1-one
CID 112583858
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone
CID 142409466
1-[5-(oxan-4-yloxy)-2-pyridinyl]propan-1-one
CID 112583867
1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone
CID 83119690
1-[5-(4-ethyl-N-methylanilino)-2-pyridinyl]propan-1-one
CID 115938975
CID 89241370
CID 89241370
1-[5-(3-bromophenoxy)-2-pyridinyl]propan-1-one
CID 112583808
2-[(6-propanoyl-3-pyridinyl)oxy]benzoic acid
CID 115940898
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane
CID 142409465
1-[5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-pyridinyl]ethanone
CID 112587862
1-(5-but-3-ynoxy-2-pyridinyl)ethanone
CID 106795026

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one (CID 114470248) is 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one is C=C(C)CCOc1ccc(C(=O)CC)nc1.
What is the InChIKey of 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one?
The InChIKey is TUOCKVBKGURPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-13(15)12-6-5-11(9-14-12)16-8-7-10(2)3/h5-6,9H,2,4,7-8H2,1,3H3.
What are the key properties of 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one?
1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one has a molecular weight of 219.28 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylbut-3-enoxy)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 114470248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).