2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol

C29H52O4 — CID 42626984

IUPAC2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
SMILESCOc1c(O)c(C)c(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c1OC
InChIInChI=1S/C29H52O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h20-23,30-31H,9-19H2,1-8H3
InChIKeyDKZJFXUWFFQHGG-UHFFFAOYSA-N
MW464.73 g/mol
LogP8.43
Rot. Bonds17

About 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol

2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol (PubChem CID 42626984) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
PubChem CID42626984
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
SMILESCOc1c(O)c(C)c(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c1OC
InChIInChI=1S/C29H52O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h20-23,30-31H,9-19H2,1-8H3
InChIKeyDKZJFXUWFFQHGG-UHFFFAOYSA-N
XLogP8.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol (CID 42626984) is 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol is COc1c(O)c(C)c(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol?
The InChIKey is DKZJFXUWFFQHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h20-23,30-31H,9-19H2,1-8H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol?
2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol has a molecular weight of 464.73 g/mol, XLogP of 8.43, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol is sourced from PubChem (CID 42626984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).