2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione

C28H46O3 — CID 10950059

IUPAC2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione
SMILESCC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(=O)C1=O
InChIInChI=1S/C28H46O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-26(30)25(29)22(5)23(6)27(24)31-28/h19-21H,8-18H2,1-7H3
InChIKeyRSZXKWBTKBZXNW-UHFFFAOYSA-N
MW430.67 g/mol
LogP7.74
Rot. Bonds12

About 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione

2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione (PubChem CID 10950059) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione.

Molecular Properties

Compound Name2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione
PubChem CID10950059
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione
SMILESCC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(=O)C1=O
InChIInChI=1S/C28H46O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-26(30)25(29)22(5)23(6)27(24)31-28/h19-21H,8-18H2,1-7H3
InChIKeyRSZXKWBTKBZXNW-UHFFFAOYSA-N
XLogP7.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione?
The IUPAC name of 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione (CID 10950059) is 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione.
What is the SMILES notation for 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione?
The canonical SMILES for 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione is CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(=O)C1=O.
What is the InChIKey of 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione?
The InChIKey is RSZXKWBTKBZXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-26(30)25(29)22(5)23(6)27(24)31-28/h19-21H,8-18H2,1-7H3.
What are the key properties of 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione?
2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione has a molecular weight of 430.67 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-5,6-dione is sourced from PubChem (CID 10950059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).