3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one

C14H21NO2 — CID 55256964

IUPAC3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one
SMILESCc1ccnc(C(=O)CCOCCC(C)C)c1
InChIInChI=1S/C14H21NO2/c1-11(2)5-8-17-9-6-14(16)13-10-12(3)4-7-15-13/h4,7,10-11H,5-6,8-9H2,1-3H3
InChIKeyROTJRCLFVUSYBY-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.03
Rot. Bonds7

About 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one

3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one (PubChem CID 55256964) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one
PubChem CID55256964
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one
SMILESCc1ccnc(C(=O)CCOCCC(C)C)c1
InChIInChI=1S/C14H21NO2/c1-11(2)5-8-17-9-6-14(16)13-10-12(3)4-7-15-13/h4,7,10-11H,5-6,8-9H2,1-3H3
InChIKeyROTJRCLFVUSYBY-UHFFFAOYSA-N
XLogP3.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one?
The IUPAC name of 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one (CID 55256964) is 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one?
The canonical SMILES for 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one is Cc1ccnc(C(=O)CCOCCC(C)C)c1.
What is the InChIKey of 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one?
The InChIKey is ROTJRCLFVUSYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)5-8-17-9-6-14(16)13-10-12(3)4-7-15-13/h4,7,10-11H,5-6,8-9H2,1-3H3.
What are the key properties of 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one?
3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one has a molecular weight of 235.33 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-1-(4-methyl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 55256964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).