2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol

C36H66O10S — CID 159353150

IUPAC2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol
SMILESC.CCCCCCC(C)(C)O.CCCCCCC(C)(C)c1cc(OC)c(O)c(OC)c1.COc1cccc(OC)c1O.CS(=O)(=O)O
InChIInChI=1S/C17H28O3.C9H20O.C8H10O3.CH4O3S.CH4/c1-6-7-8-9-10-17(2,3)13-11-14(19-4)16(18)15(12-13)20-5;1-4-5-6-7-8-9(2,3)10;1-10-6-4-3-5-7(11-2)8(6)9;1-5(2,3)4;/h11-12,18H,6-10H2,1-5H3;10H,4-8H2,1-3H3;3-5,9H,1-2H3;1H3,(H,2,3,4);1H4
InChIKeyLUWIPRCVAQTJJL-UHFFFAOYSA-N
MW690.98 g/mol
LogP8.93
Rot. Bonds15

About 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol

2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol (PubChem CID 159353150) has the molecular formula C36H66O10S and a molecular weight of 690.98 g/mol. Its IUPAC name is 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol.

Molecular Properties

Compound Name2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol
PubChem CID159353150
Molecular FormulaC36H66O10S
Molecular Weight690.98 g/mol
Exact Mass690.44
IUPAC Name2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol
SMILESC.CCCCCCC(C)(C)O.CCCCCCC(C)(C)c1cc(OC)c(O)c(OC)c1.COc1cccc(OC)c1O.CS(=O)(=O)O
InChIInChI=1S/C17H28O3.C9H20O.C8H10O3.CH4O3S.CH4/c1-6-7-8-9-10-17(2,3)13-11-14(19-4)16(18)15(12-13)20-5;1-4-5-6-7-8-9(2,3)10;1-10-6-4-3-5-7(11-2)8(6)9;1-5(2,3)4;/h11-12,18H,6-10H2,1-5H3;10H,4-8H2,1-3H3;3-5,9H,1-2H3;1H3,(H,2,3,4);1H4
InChIKeyLUWIPRCVAQTJJL-UHFFFAOYSA-N
XLogP8.93
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.98
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158539541
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
3-[methoxy(methyl)phosphanyl]oxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenol
CID 155575581
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
1-methoxy-2-(2-methylundecan-2-yl)benzene
CID 56625929
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one
CID 70678098
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate
CID 155461308
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
CID 174876443

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol?
The IUPAC name of 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol (CID 159353150) is 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol.
What is the SMILES notation for 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol?
The canonical SMILES for 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol is C.CCCCCCC(C)(C)O.CCCCCCC(C)(C)c1cc(OC)c(O)c(OC)c1.COc1cccc(OC)c1O.CS(=O)(=O)O.
What is the InChIKey of 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol?
The InChIKey is LUWIPRCVAQTJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.C9H20O.C8H10O3.CH4O3S.CH4/c1-6-7-8-9-10-17(2,3)13-11-14(19-4)16(18)15(12-13)20-5;1-4-5-6-7-8-9(2,3)10;1-10-6-4-3-5-7(11-2)8(6)9;1-5(2,3)4;/h11-12,18H,6-10H2,1-5H3;10H,4-8H2,1-3H3;3-5,9H,1-2H3;1H3,(H,2,3,4);1H4.
What are the key properties of 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol?
2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol has a molecular weight of 690.98 g/mol, XLogP of 8.93, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol is sourced from PubChem (CID 159353150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).