3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

C21H25NO4 — CID 156580946

IUPAC3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESC/C=C/C[C@H](C)C[C@H](C)C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIInChI=1S/C21H25NO4/c1-4-5-6-13(2)11-14(3)19(24)18-20(25)17(12-22-21(18)26)15-7-9-16(23)10-8-15/h4-5,7-10,12-14,23H,6,11H2,1-3H3,(H2,22,25,26)/b5-4+/t13-,14-/m0/s1
InChIKeyHLYMRXUSGGFLEA-CTXXGXLOSA-N
MW355.43 g/mol
LogP4.26
Rot. Bonds7

About 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one (PubChem CID 156580946) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
PubChem CID156580946
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESC/C=C/C[C@H](C)C[C@H](C)C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIInChI=1S/C21H25NO4/c1-4-5-6-13(2)11-14(3)19(24)18-20(25)17(12-22-21(18)26)15-7-9-16(23)10-8-15/h4-5,7-10,12-14,23H,6,11H2,1-3H3,(H2,22,25,26)/b5-4+/t13-,14-/m0/s1
InChIKeyHLYMRXUSGGFLEA-CTXXGXLOSA-N
XLogP4.26
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The IUPAC name of 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one (CID 156580946) is 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one is C/C=C/C[C@H](C)C[C@H](C)C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O.
What is the InChIKey of 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The InChIKey is HLYMRXUSGGFLEA-CTXXGXLOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-6-13(2)11-14(3)19(24)18-20(25)17(12-22-21(18)26)15-7-9-16(23)10-8-15/h4-5,7-10,12-14,23H,6,11H2,1-3H3,(H2,22,25,26)/b5-4+/t13-,14-/m0/s1.
What are the key properties of 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one has a molecular weight of 355.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 156580946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).