1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate

C37H58F6O10S2 — CID 158539541

IUPAC1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCCCCCC(C)(C)c1cc(OC)c(C)c(OC)c1.CCCCCCC(C)(C)c1cc(OC)c(O)c(OC)c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H30O2.C17H28O3.C2F6O5S2/c1-7-8-9-10-11-18(3,4)15-12-16(19-5)14(2)17(13-15)20-6;1-6-7-8-9-10-17(2,3)13-11-14(19-4)16(18)15(12-13)20-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h12-13H,7-11H2,1-6H3;11-12,18H,6-10H2,1-5H3;
InChIKeyHOIRSJYVMAZPGT-UHFFFAOYSA-N
MW840.98 g/mol
LogP10.62
Rot. Bonds18

About 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate

1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 158539541) has the molecular formula C37H58F6O10S2 and a molecular weight of 840.98 g/mol. Its IUPAC name is 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID158539541
Molecular FormulaC37H58F6O10S2
Molecular Weight840.98 g/mol
Exact Mass840.34
IUPAC Name1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCCCCCC(C)(C)c1cc(OC)c(C)c(OC)c1.CCCCCCC(C)(C)c1cc(OC)c(O)c(OC)c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H30O2.C17H28O3.C2F6O5S2/c1-7-8-9-10-11-18(3,4)15-12-16(19-5)14(2)17(13-15)20-6;1-6-7-8-9-10-17(2,3)13-11-14(19-4)16(18)15(12-13)20-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h12-13H,7-11H2,1-6H3;11-12,18H,6-10H2,1-5H3;
InChIKeyHOIRSJYVMAZPGT-UHFFFAOYSA-N
XLogP10.62
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.98
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol
CID 159353150
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 67205252
2,6-dimethoxy-4-pentylphenol
CID 22625510
4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one
CID 58803986
3-[methoxy(methyl)phosphanyl]oxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenol
CID 155575581

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 158539541) is 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate is CCCCCCC(C)(C)c1cc(OC)c(C)c(OC)c1.CCCCCCC(C)(C)c1cc(OC)c(O)c(OC)c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is HOIRSJYVMAZPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C17H28O3.C2F6O5S2/c1-7-8-9-10-11-18(3,4)15-12-16(19-5)14(2)17(13-15)20-6;1-6-7-8-9-10-17(2,3)13-11-14(19-4)16(18)15(12-13)20-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h12-13H,7-11H2,1-6H3;11-12,18H,6-10H2,1-5H3;.
What are the key properties of 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate?
1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 840.98 g/mol, XLogP of 10.62, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 158539541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).