2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one

C17H25NO — CID 155188827

IUPAC2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one
SMILESC=C(C)C(=O)CCCCCc1ccnc(C(C)C)c1
InChIInChI=1S/C17H25NO/c1-13(2)16-12-15(10-11-18-16)8-6-5-7-9-17(19)14(3)4/h10-13H,3,5-9H2,1-2,4H3
InChIKeyUQBACJDUIIUZTF-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.45
Rot. Bonds8

About 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one

2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one (PubChem CID 155188827) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one.

Molecular Properties

Compound Name2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one
PubChem CID155188827
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one
SMILESC=C(C)C(=O)CCCCCc1ccnc(C(C)C)c1
InChIInChI=1S/C17H25NO/c1-13(2)16-12-15(10-11-18-16)8-6-5-7-9-17(19)14(3)4/h10-13H,3,5-9H2,1-2,4H3
InChIKeyUQBACJDUIIUZTF-UHFFFAOYSA-N
XLogP4.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one?
The IUPAC name of 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one (CID 155188827) is 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one.
What is the SMILES notation for 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one?
The canonical SMILES for 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one is C=C(C)C(=O)CCCCCc1ccnc(C(C)C)c1.
What is the InChIKey of 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one?
The InChIKey is UQBACJDUIIUZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13(2)16-12-15(10-11-18-16)8-6-5-7-9-17(19)14(3)4/h10-13H,3,5-9H2,1-2,4H3.
What are the key properties of 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one?
2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one has a molecular weight of 259.39 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(2-propan-2-yl-4-pyridinyl)oct-1-en-3-one is sourced from PubChem (CID 155188827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).