3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol

C24H42O2 — CID 170105324

IUPAC3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol
SMILESCCC(C)(C)CCCCCc1cc(O)c(O)c(CCCCC(C)(C)C)c1
InChIInChI=1S/C24H42O2/c1-7-24(5,6)16-11-8-9-13-19-17-20(22(26)21(25)18-19)14-10-12-15-23(2,3)4/h17-18,25-26H,7-16H2,1-6H3
InChIKeyUNGPDNQGSPZKEG-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.40
Rot. Bonds11

About 3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol

3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol (PubChem CID 170105324) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol
PubChem CID170105324
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol
SMILESCCC(C)(C)CCCCCc1cc(O)c(O)c(CCCCC(C)(C)C)c1
InChIInChI=1S/C24H42O2/c1-7-24(5,6)16-11-8-9-13-19-17-20(22(26)21(25)18-19)14-10-12-15-23(2,3)4/h17-18,25-26H,7-16H2,1-6H3
InChIKeyUNGPDNQGSPZKEG-UHFFFAOYSA-N
XLogP7.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.40
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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Related Compounds

3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
CID 170105433
3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170105567
4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol
CID 170105179
2-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170105163
3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol
CID 170105150
3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753
3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170103778
5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol
CID 170105124
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol
CID 170103716
2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170106028

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol?
The IUPAC name of 3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol (CID 170105324) is 3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol.
What is the SMILES notation for 3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol?
The canonical SMILES for 3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol is CCC(C)(C)CCCCCc1cc(O)c(O)c(CCCCC(C)(C)C)c1.
What is the InChIKey of 3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol?
The InChIKey is UNGPDNQGSPZKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-7-24(5,6)16-11-8-9-13-19-17-20(22(26)21(25)18-19)14-10-12-15-23(2,3)4/h17-18,25-26H,7-16H2,1-6H3.
What are the key properties of 3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol?
3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol has a molecular weight of 362.60 g/mol, XLogP of 7.40, 11 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-(6,6-dimethyloctyl)benzene-1,2-diol is sourced from PubChem (CID 170105324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).