3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one

C25H27NO5 — CID 54677878

IUPAC3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O
InChIInChI=1S/C25H27NO5/c1-4-17(2)15-18(3)9-7-5-6-8-10-22(28)23-24(29)21(16-26(31)25(23)30)19-11-13-20(27)14-12-19/h5-17,27,29,31H,4H2,1-3H3/b6-5+,9-7+,10-8+,18-15+
InChIKeyMBPKWWNMUUTTPP-PDOAJKQXSA-N
MW421.49 g/mol
LogP5.01
Rot. Bonds8

About 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one

3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one (PubChem CID 54677878) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one.

Molecular Properties

Compound Name3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
PubChem CID54677878
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O
InChIInChI=1S/C25H27NO5/c1-4-17(2)15-18(3)9-7-5-6-8-10-22(28)23-24(29)21(16-26(31)25(23)30)19-11-13-20(27)14-12-19/h5-17,27,29,31H,4H2,1-3H3/b6-5+,9-7+,10-8+,18-15+
InChIKeyMBPKWWNMUUTTPP-PDOAJKQXSA-N
XLogP5.01
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The IUPAC name of 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one (CID 54677878) is 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one.
What is the SMILES notation for 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The canonical SMILES for 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one is CCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O.
What is the InChIKey of 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The InChIKey is MBPKWWNMUUTTPP-PDOAJKQXSA-N. The full InChI is InChI=1S/C25H27NO5/c1-4-17(2)15-18(3)9-7-5-6-8-10-22(28)23-24(29)21(16-26(31)25(23)30)19-11-13-20(27)14-12-19/h5-17,27,29,31H,4H2,1-3H3/b6-5+,9-7+,10-8+,18-15+.
What are the key properties of 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one has a molecular weight of 421.49 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one is sourced from PubChem (CID 54677878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).