2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol

C23H40O2 — CID 170106028

IUPAC2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
SMILESCCC(C)(C)CCCCc1c(O)ccc(O)c1CCCCC(C)(C)C
InChIInChI=1S/C23H40O2/c1-7-23(5,6)17-11-9-13-19-18(20(24)14-15-21(19)25)12-8-10-16-22(2,3)4/h14-15,24-25H,7-13,16-17H2,1-6H3
InChIKeyDMSBOUMQEVEYAQ-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.01
Rot. Bonds10

About 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol

2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol (PubChem CID 170106028) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
PubChem CID170106028
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
SMILESCCC(C)(C)CCCCc1c(O)ccc(O)c1CCCCC(C)(C)C
InChIInChI=1S/C23H40O2/c1-7-23(5,6)17-11-9-13-19-18(20(24)14-15-21(19)25)12-8-10-16-22(2,3)4/h14-15,24-25H,7-13,16-17H2,1-6H3
InChIKeyDMSBOUMQEVEYAQ-UHFFFAOYSA-N
XLogP7.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106282
3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol
CID 170105150
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
4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
CID 170103878
3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
CID 170105433
3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol
CID 170105324
2,3-dihexylbenzene-1,4-diol
CID 69329716
4-tert-butyl-2,3-dioctadecylphenol
CID 22446922
2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol
CID 170104814
3,3,19,19-tetramethylhenicosane
CID 123780647

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol?
The IUPAC name of 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol (CID 170106028) is 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol.
What is the SMILES notation for 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol?
The canonical SMILES for 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol is CCC(C)(C)CCCCc1c(O)ccc(O)c1CCCCC(C)(C)C.
What is the InChIKey of 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol?
The InChIKey is DMSBOUMQEVEYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-7-23(5,6)17-11-9-13-19-18(20(24)14-15-21(19)25)12-8-10-16-22(2,3)4/h14-15,24-25H,7-13,16-17H2,1-6H3.
What are the key properties of 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol?
2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol has a molecular weight of 348.57 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol is sourced from PubChem (CID 170106028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).