(6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid

C28H42O4 — CID 164612744

IUPAC(6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid
SMILESC/C(=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)O
InChIInChI=1S/C28H42O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-23(5)25(29)18-22(4)26(24)32-28/h10,13,18,21,29H,7-9,11-12,14-17H2,1-6H3,(H,30,31)/b19-10+,20-13+/t21?,28-/m1/s1
InChIKeyXHTADLYGNAAHBX-XTHKTYPFSA-N
MW442.64 g/mol
LogP7.44
Rot. Bonds11

About (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid

(6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid (PubChem CID 164612744) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid.

Molecular Properties

Compound Name(6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid
PubChem CID164612744
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name(6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid
SMILESC/C(=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)O
InChIInChI=1S/C28H42O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-23(5)25(29)18-22(4)26(24)32-28/h10,13,18,21,29H,7-9,11-12,14-17H2,1-6H3,(H,30,31)/b19-10+,20-13+/t21?,28-/m1/s1
InChIKeyXHTADLYGNAAHBX-XTHKTYPFSA-N
XLogP7.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid with MolForge

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Related Compounds

alpha-Tocopherol
CID 14985
Delta-Tocopherol
CID 92094
DL-alpha-Tocopherol
CID 2116
Tocopherols
CID 14986
(+)-gamma-Tocopherol
CID 92729
alpha-Tocopherol succinate
CID 20353
Alpha-Tocopherol Acetate
CID 86472
Delta-Tocotrienol
CID 5282350
Gamma-Tocotrienol
CID 5282349
Dl-alpha-tocopherol acetate
CID 2117
Alpha-Tocotrienol
CID 5282347
Trolox
CID 40634

Frequently Asked Questions

What is the IUPAC name of (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid?
The IUPAC name of (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid (CID 164612744) is (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid.
What is the SMILES notation for (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid?
The canonical SMILES for (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid is C/C(=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)O.
What is the InChIKey of (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid?
The InChIKey is XHTADLYGNAAHBX-XTHKTYPFSA-N. The full InChI is InChI=1S/C28H42O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-23(5)25(29)18-22(4)26(24)32-28/h10,13,18,21,29H,7-9,11-12,14-17H2,1-6H3,(H,30,31)/b19-10+,20-13+/t21?,28-/m1/s1.
What are the key properties of (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid?
(6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid has a molecular weight of 442.64 g/mol, XLogP of 7.44, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-13-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoic acid is sourced from PubChem (CID 164612744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).