2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one

C25H36O4 — CID 6439835

IUPAC2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESC/C=C(\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-13,15,19,23,26H,11,14H2,1-8H3/b12-10+,16-13+,17-15+,18-9+
InChIKeyPFVSUJLJFXJPMF-CBXUJFJJSA-N
MW400.56 g/mol
LogP5.61
Rot. Bonds9

About 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one

2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one (PubChem CID 6439835) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one
PubChem CID6439835
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESC/C=C(\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-13,15,19,23,26H,11,14H2,1-8H3/b12-10+,16-13+,17-15+,18-9+
InChIKeyPFVSUJLJFXJPMF-CBXUJFJJSA-N
XLogP5.61
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one (CID 6439835) is 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one is C/C=C(\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(C)c(=O)c1C.
What is the InChIKey of 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one?
The InChIKey is PFVSUJLJFXJPMF-CBXUJFJJSA-N. The full InChI is InChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-13,15,19,23,26H,11,14H2,1-8H3/b12-10+,16-13+,17-15+,18-9+.
What are the key properties of 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one?
2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one has a molecular weight of 400.56 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one is sourced from PubChem (CID 6439835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).