1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one

C16H23NO2 — CID 154009707

IUPAC1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one
SMILESCC(C)CC(=O)C=C(O)c1ccc(CC(C)C)cn1
InChIInChI=1S/C16H23NO2/c1-11(2)7-13-5-6-15(17-10-13)16(19)9-14(18)8-12(3)4/h5-6,9-12,19H,7-8H2,1-4H3
InChIKeyWPXWPWYMGKVJFT-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.79
Rot. Bonds6

About 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one

1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one (PubChem CID 154009707) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one.

Molecular Properties

Compound Name1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one
PubChem CID154009707
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one
SMILESCC(C)CC(=O)C=C(O)c1ccc(CC(C)C)cn1
InChIInChI=1S/C16H23NO2/c1-11(2)7-13-5-6-15(17-10-13)16(19)9-14(18)8-12(3)4/h5-6,9-12,19H,7-8H2,1-4H3
InChIKeyWPXWPWYMGKVJFT-UHFFFAOYSA-N
XLogP3.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one?
The IUPAC name of 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one (CID 154009707) is 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one.
What is the SMILES notation for 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one?
The canonical SMILES for 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one is CC(C)CC(=O)C=C(O)c1ccc(CC(C)C)cn1.
What is the InChIKey of 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one?
The InChIKey is WPXWPWYMGKVJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)7-13-5-6-15(17-10-13)16(19)9-14(18)8-12(3)4/h5-6,9-12,19H,7-8H2,1-4H3.
What are the key properties of 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one?
1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one has a molecular weight of 261.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one is sourced from PubChem (CID 154009707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).