2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol

C29H50O2 — CID 22908579

IUPAC2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)Oc2ccc(O)cc2C(C)C1(C)C
InChIInChI=1S/C29H50O2/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-19-29(8)28(6,7)24(5)26-20-25(30)17-18-27(26)31-29/h17-18,20-24,30H,9-16,19H2,1-8H3
InChIKeyKWOPPMLKQMZLBU-UHFFFAOYSA-N
MW430.72 g/mol
LogP9.11
Rot. Bonds12

About 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol

2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol (PubChem CID 22908579) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol.

Molecular Properties

Compound Name2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol
PubChem CID22908579
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)Oc2ccc(O)cc2C(C)C1(C)C
InChIInChI=1S/C29H50O2/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-19-29(8)28(6,7)24(5)26-20-25(30)17-18-27(26)31-29/h17-18,20-24,30H,9-16,19H2,1-8H3
InChIKeyKWOPPMLKQMZLBU-UHFFFAOYSA-N
XLogP9.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol?
The IUPAC name of 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol (CID 22908579) is 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol.
What is the SMILES notation for 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol?
The canonical SMILES for 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol is CC(C)CCCC(C)CCCC(C)CCCC1(C)Oc2ccc(O)cc2C(C)C1(C)C.
What is the InChIKey of 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol?
The InChIKey is KWOPPMLKQMZLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-19-29(8)28(6,7)24(5)26-20-25(30)17-18-27(26)31-29/h17-18,20-24,30H,9-16,19H2,1-8H3.
What are the key properties of 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol?
2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol has a molecular weight of 430.72 g/mol, XLogP of 9.11, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol is sourced from PubChem (CID 22908579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).