2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol

C28H45F3O2 — CID 10457449

IUPAC2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol
SMILESCc1cc(O)c(C)c2c1OC(C)(CCCC(CCCC(C)CCCC(C)C)C(F)(F)F)CC2
InChIInChI=1S/C28H45F3O2/c1-19(2)10-7-11-20(3)12-8-13-23(28(29,30)31)14-9-16-27(6)17-15-24-22(5)25(32)18-21(4)26(24)33-27/h18-20,23,32H,7-17H2,1-6H3
InChIKeyACHGVKQEDJYYAW-UHFFFAOYSA-N
MW470.66 g/mol
LogP9.07
Rot. Bonds12

About 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol

2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol (PubChem CID 10457449) has the molecular formula C28H45F3O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol
PubChem CID10457449
Molecular FormulaC28H45F3O2
Molecular Weight470.66 g/mol
Exact Mass470.34
IUPAC Name2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol
SMILESCc1cc(O)c(C)c2c1OC(C)(CCCC(CCCC(C)CCCC(C)C)C(F)(F)F)CC2
InChIInChI=1S/C28H45F3O2/c1-19(2)10-7-11-20(3)12-8-13-23(28(29,30)31)14-9-16-27(6)17-15-24-22(5)25(32)18-21(4)26(24)33-27/h18-20,23,32H,7-17H2,1-6H3
InChIKeyACHGVKQEDJYYAW-UHFFFAOYSA-N
XLogP9.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate
CID 91738490
(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 53393643
[2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate
CID 10371012
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 173034485
(2R)-2,8-dimethyl-5-octylselanyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 122215527
[2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
CID 10029405
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
CID 123549807
phosphoric acid;(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174558710
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150

Frequently Asked Questions

What is the IUPAC name of 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol (CID 10457449) is 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol is Cc1cc(O)c(C)c2c1OC(C)(CCCC(CCCC(C)CCCC(C)C)C(F)(F)F)CC2.
What is the InChIKey of 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol?
The InChIKey is ACHGVKQEDJYYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F3O2/c1-19(2)10-7-11-20(3)12-8-13-23(28(29,30)31)14-9-16-27(6)17-15-24-22(5)25(32)18-21(4)26(24)33-27/h18-20,23,32H,7-17H2,1-6H3.
What are the key properties of 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol?
2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol has a molecular weight of 470.66 g/mol, XLogP of 9.07, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,8-trimethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 10457449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).