3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol

C25H44O2 — CID 170105433

IUPAC3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
SMILESCCC(C)(C)CCCCCCc1cc(O)c(O)c(CCCCC(C)(C)C)c1
InChIInChI=1S/C25H44O2/c1-7-25(5,6)17-12-9-8-10-14-20-18-21(23(27)22(26)19-20)15-11-13-16-24(2,3)4/h18-19,26-27H,7-17H2,1-6H3
InChIKeyZNQRNRJMSUKOBU-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.79
Rot. Bonds12

About 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol

3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol (PubChem CID 170105433) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
PubChem CID170105433
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
SMILESCCC(C)(C)CCCCCCc1cc(O)c(O)c(CCCCC(C)(C)C)c1
InChIInChI=1S/C25H44O2/c1-7-25(5,6)17-12-9-8-10-14-20-18-21(23(27)22(26)19-20)15-11-13-16-24(2,3)4/h18-19,26-27H,7-17H2,1-6H3
InChIKeyZNQRNRJMSUKOBU-UHFFFAOYSA-N
XLogP7.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol?
The IUPAC name of 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol (CID 170105433) is 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol.
What is the SMILES notation for 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol?
The canonical SMILES for 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol is CCC(C)(C)CCCCCCc1cc(O)c(O)c(CCCCC(C)(C)C)c1.
What is the InChIKey of 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol?
The InChIKey is ZNQRNRJMSUKOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-7-25(5,6)17-12-9-8-10-14-20-18-21(23(27)22(26)19-20)15-11-13-16-24(2,3)4/h18-19,26-27H,7-17H2,1-6H3.
What are the key properties of 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol?
3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol has a molecular weight of 376.63 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol is sourced from PubChem (CID 170105433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).