(2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one

C15H25NO2 — CID 118589556

IUPAC(2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one
SMILESCCCCCCCC(=O)C1=C(C)C[C@H](C)NC1=O
InChIInChI=1S/C15H25NO2/c1-4-5-6-7-8-9-13(17)14-11(2)10-12(3)16-15(14)18/h12H,4-10H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyZNDPOFXYUIQWPY-LBPRGKRZSA-N
MW251.37 g/mol
LogP3.14
Rot. Bonds7

About (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one

(2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one (PubChem CID 118589556) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one
PubChem CID118589556
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one
SMILESCCCCCCCC(=O)C1=C(C)C[C@H](C)NC1=O
InChIInChI=1S/C15H25NO2/c1-4-5-6-7-8-9-13(17)14-11(2)10-12(3)16-15(14)18/h12H,4-10H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyZNDPOFXYUIQWPY-LBPRGKRZSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 59435270
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
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CID 86052342
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CID 54551687

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one?
The IUPAC name of (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one (CID 118589556) is (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one.
What is the SMILES notation for (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one?
The canonical SMILES for (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one is CCCCCCCC(=O)C1=C(C)C[C@H](C)NC1=O.
What is the InChIKey of (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one?
The InChIKey is ZNDPOFXYUIQWPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-5-6-7-8-9-13(17)14-11(2)10-12(3)16-15(14)18/h12H,4-10H2,1-3H3,(H,16,18)/t12-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one?
(2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one has a molecular weight of 251.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-5-octanoyl-2,3-dihydro-1H-pyridin-6-one is sourced from PubChem (CID 118589556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).