2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one

C28H48O2 — CID 70539095

IUPAC2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
SMILESCC1=C2OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC2=C(C)C(=O)C1
InChIInChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h20-22H,8-19H2,1-7H3
InChIKeyCEORWSHEWJOMRZ-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.56
Rot. Bonds12

About 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one

2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one (PubChem CID 70539095) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one.

Molecular Properties

Compound Name2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
PubChem CID70539095
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
SMILESCC1=C2OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC2=C(C)C(=O)C1
InChIInChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h20-22H,8-19H2,1-7H3
InChIKeyCEORWSHEWJOMRZ-UHFFFAOYSA-N
XLogP8.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one?
The IUPAC name of 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one (CID 70539095) is 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one.
What is the SMILES notation for 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one?
The canonical SMILES for 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one is CC1=C2OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC2=C(C)C(=O)C1.
What is the InChIKey of 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one?
The InChIKey is CEORWSHEWJOMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h20-22H,8-19H2,1-7H3.
What are the key properties of 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one?
2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one has a molecular weight of 416.69 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one is sourced from PubChem (CID 70539095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).