6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid

C28H50O4 — CID 24996185

IUPAC6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid
SMILESCC(CCCC(C)(O)CCCC(C)C(=O)O)CCCC1(C)CCC2=CCC(C)C(C)C2O1
InChIInChI=1S/C28H50O4/c1-20(10-7-16-27(5,31)17-9-12-22(3)26(29)30)11-8-18-28(6)19-15-24-14-13-21(2)23(4)25(24)32-28/h14,20-23,25,31H,7-13,15-19H2,1-6H3,(H,29,30)
InChIKeyIQQNDLUEEUYXLA-UHFFFAOYSA-N
MW450.70 g/mol
LogP7.15
Rot. Bonds13

About 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid

6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid (PubChem CID 24996185) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid.

Molecular Properties

Compound Name6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid
PubChem CID24996185
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid
SMILESCC(CCCC(C)(O)CCCC(C)C(=O)O)CCCC1(C)CCC2=CCC(C)C(C)C2O1
InChIInChI=1S/C28H50O4/c1-20(10-7-16-27(5,31)17-9-12-22(3)26(29)30)11-8-18-28(6)19-15-24-14-13-21(2)23(4)25(24)32-28/h14,20-23,25,31H,7-13,15-19H2,1-6H3,(H,29,30)
InChIKeyIQQNDLUEEUYXLA-UHFFFAOYSA-N
XLogP7.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid?
The IUPAC name of 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid (CID 24996185) is 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid.
What is the SMILES notation for 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid?
The canonical SMILES for 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid is CC(CCCC(C)(O)CCCC(C)C(=O)O)CCCC1(C)CCC2=CCC(C)C(C)C2O1.
What is the InChIKey of 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid?
The InChIKey is IQQNDLUEEUYXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-20(10-7-16-27(5,31)17-9-12-22(3)26(29)30)11-8-18-28(6)19-15-24-14-13-21(2)23(4)25(24)32-28/h14,20-23,25,31H,7-13,15-19H2,1-6H3,(H,29,30).
What are the key properties of 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid?
6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid has a molecular weight of 450.70 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid is sourced from PubChem (CID 24996185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).