4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one

C20H27NO3 — CID 54706342

IUPAC4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)cc[nH]c1=O
InChIInChI=1S/C20H27NO3/c1-5-14(2)12-16(4)13-15(3)8-6-7-9-17(22)19-18(23)10-11-21-20(19)24/h6-11,13-14,16H,5,12H2,1-4H3,(H2,21,23,24)/b8-6+,9-7+,15-13+/t14-,16-/m1/s1
InChIKeyURAOCSXZHLMBNI-PKTBNQDWSA-N
MW329.44 g/mol
LogP4.39
Rot. Bonds8

About 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one

4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one (PubChem CID 54706342) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one
PubChem CID54706342
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)cc[nH]c1=O
InChIInChI=1S/C20H27NO3/c1-5-14(2)12-16(4)13-15(3)8-6-7-9-17(22)19-18(23)10-11-21-20(19)24/h6-11,13-14,16H,5,12H2,1-4H3,(H2,21,23,24)/b8-6+,9-7+,15-13+/t14-,16-/m1/s1
InChIKeyURAOCSXZHLMBNI-PKTBNQDWSA-N
XLogP4.39
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8S,10S)-6,8,10-trimethyldodeca-2,4,6-trienal
CID 132992266
5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one
CID 54707557
ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate
CID 11808426
(1E,3E,5S,7S)-1-iodo-3,5,7-trimethylnona-1,3-diene
CID 10913328
3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
CID 54677878
(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 177433531
3-ethanimidoyl-4-hydroxy-1H-pyridin-2-one
CID 136967101
(2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal
CID 101352806
4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one
CID 139586596
(2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one
CID 102530054
(E,4R,6R)-2,4,6-trimethyl-N-phenyloct-2-enamide
CID 139373069
(3E,5S)-3-[(2E,4E,6E,8E,10R)-1-hydroxy-8,10-dimethyldodeca-2,4,6,8-tetraenylidene]-5-[(S)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CID 172868375

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one?
The IUPAC name of 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one (CID 54706342) is 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one?
The canonical SMILES for 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one is CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)cc[nH]c1=O.
What is the InChIKey of 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one?
The InChIKey is URAOCSXZHLMBNI-PKTBNQDWSA-N. The full InChI is InChI=1S/C20H27NO3/c1-5-14(2)12-16(4)13-15(3)8-6-7-9-17(22)19-18(23)10-11-21-20(19)24/h6-11,13-14,16H,5,12H2,1-4H3,(H2,21,23,24)/b8-6+,9-7+,15-13+/t14-,16-/m1/s1.
What are the key properties of 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one?
4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one has a molecular weight of 329.44 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one is sourced from PubChem (CID 54706342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).