4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol

C23H40O3 — CID 170105179

IUPAC4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol
SMILESCCC(C)(C)CCCCc1cc(CCCCC(C)(C)C)c(O)c(O)c1O
InChIInChI=1S/C23H40O3/c1-7-23(5,6)15-11-9-13-18-16-17(19(24)21(26)20(18)25)12-8-10-14-22(2,3)4/h16,24-26H,7-15H2,1-6H3
InChIKeyXTMNFUDCRGFZPH-UHFFFAOYSA-N
MW364.57 g/mol
LogP6.71
Rot. Bonds10

About 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol

4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol (PubChem CID 170105179) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol
PubChem CID170105179
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol
SMILESCCC(C)(C)CCCCc1cc(CCCCC(C)(C)C)c(O)c(O)c1O
InChIInChI=1S/C23H40O3/c1-7-23(5,6)15-11-9-13-18-16-17(19(24)21(26)20(18)25)12-8-10-14-22(2,3)4/h16,24-26H,7-15H2,1-6H3
InChIKeyXTMNFUDCRGFZPH-UHFFFAOYSA-N
XLogP6.71
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170105163
4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol
CID 170103716
3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol
CID 170105324
3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
CID 170105433
3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol
CID 170105150
4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170106028
2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol
CID 170104814
2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105655
6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol
CID 170104826
2,6-bis(4,4-dimethylpentyl)phenol
CID 170103636
3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170105567

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol?
The IUPAC name of 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol (CID 170105179) is 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol?
The canonical SMILES for 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol is CCC(C)(C)CCCCc1cc(CCCCC(C)(C)C)c(O)c(O)c1O.
What is the InChIKey of 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol?
The InChIKey is XTMNFUDCRGFZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-7-23(5,6)15-11-9-13-18-16-17(19(24)21(26)20(18)25)12-8-10-14-22(2,3)4/h16,24-26H,7-15H2,1-6H3.
What are the key properties of 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol?
4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol has a molecular weight of 364.57 g/mol, XLogP of 6.71, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol is sourced from PubChem (CID 170105179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).