4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one

C28H44O3 — CID 57467994

IUPAC4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one
SMILESCCC(C)/C=C(\C)CCCC(C)/C=C(C)/C=C(\C)CC(C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C28H44O3/c1-10-18(2)14-19(3)12-11-13-20(4)15-21(5)16-22(6)17-23(7)27-24(8)26(29)25(9)28(30)31-27/h14-16,18,20,23,29H,10-13,17H2,1-9H3/b19-14+,21-15+,22-16+
InChIKeyZPFTUJZLXSKBKE-NZDFSFLRSA-N
MW428.66 g/mol
LogP8.15
Rot. Bonds11

About 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one

4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one (PubChem CID 57467994) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one
PubChem CID57467994
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one
SMILESCCC(C)/C=C(\C)CCCC(C)/C=C(C)/C=C(\C)CC(C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C28H44O3/c1-10-18(2)14-19(3)12-11-13-20(4)15-21(5)16-22(6)17-23(7)27-24(8)26(29)25(9)28(30)31-27/h14-16,18,20,23,29H,10-13,17H2,1-9H3/b19-14+,21-15+,22-16+
InChIKeyZPFTUJZLXSKBKE-NZDFSFLRSA-N
XLogP8.15
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one (CID 57467994) is 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one is CCC(C)/C=C(\C)CCCC(C)/C=C(C)/C=C(\C)CC(C)c1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one?
The InChIKey is ZPFTUJZLXSKBKE-NZDFSFLRSA-N. The full InChI is InChI=1S/C28H44O3/c1-10-18(2)14-19(3)12-11-13-20(4)15-21(5)16-22(6)17-23(7)27-24(8)26(29)25(9)28(30)31-27/h14-16,18,20,23,29H,10-13,17H2,1-9H3/b19-14+,21-15+,22-16+.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one?
4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one has a molecular weight of 428.66 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-[(4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl]pyran-2-one is sourced from PubChem (CID 57467994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).