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

C29H50O2 — CID 70537541

IUPAC2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
SMILESCC1=C2CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)OC2=C(C)C(C)C1=O
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-23H,9-19H2,1-8H3
InChIKeyYHLBOKYTXXRROL-UHFFFAOYSA-N
MW430.72 g/mol
LogP8.80
Rot. Bonds12

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

2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one (PubChem CID 70537541) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one.

Molecular Properties

Compound Name2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
PubChem CID70537541
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
SMILESCC1=C2CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)OC2=C(C)C(C)C1=O
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-23H,9-19H2,1-8H3
InChIKeyYHLBOKYTXXRROL-UHFFFAOYSA-N
XLogP8.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one?
The IUPAC name of 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one (CID 70537541) is 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one.
What is the SMILES notation for 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one?
The canonical SMILES for 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one is CC1=C2CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)OC2=C(C)C(C)C1=O.
What is the InChIKey of 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one?
The InChIKey is YHLBOKYTXXRROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-23H,9-19H2,1-8H3.
What are the key properties of 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one?
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one has a molecular weight of 430.72 g/mol, XLogP of 8.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one is sourced from PubChem (CID 70537541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).