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

C24H42O3 — CID 170103716

IUPAC4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol
SMILESCC(C)(C)CCCCCc1cc(CCCCCC(C)(C)C)c(O)c(O)c1O
InChIInChI=1S/C24H42O3/c1-23(2,3)15-11-7-9-13-18-17-19(21(26)22(27)20(18)25)14-10-8-12-16-24(4,5)6/h17,25-27H,7-16H2,1-6H3
InChIKeyBWEWXBMZCQUXDW-UHFFFAOYSA-N
MW378.60 g/mol
LogP7.10
Rot. Bonds10

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

4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol (PubChem CID 170103716) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol
PubChem CID170103716
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol
SMILESCC(C)(C)CCCCCc1cc(CCCCCC(C)(C)C)c(O)c(O)c1O
InChIInChI=1S/C24H42O3/c1-23(2,3)15-11-7-9-13-18-17-19(21(26)22(27)20(18)25)14-10-8-12-16-24(4,5)6/h17,25-27H,7-16H2,1-6H3
InChIKeyBWEWXBMZCQUXDW-UHFFFAOYSA-N
XLogP7.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.10
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'}

Analyze 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol with MolForge

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Related Compounds

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
2,6-bis(4,4-dimethylpentyl)phenol
CID 170103636
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-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
CID 170103878
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170103778
3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753
2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene
CID 164595058
4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170103855

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol?
The IUPAC name of 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol (CID 170103716) is 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol.
What is the SMILES notation for 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol?
The canonical SMILES for 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol is CC(C)(C)CCCCCc1cc(CCCCCC(C)(C)C)c(O)c(O)c1O.
What is the InChIKey of 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol?
The InChIKey is BWEWXBMZCQUXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-23(2,3)15-11-7-9-13-18-17-19(21(26)22(27)20(18)25)14-10-8-12-16-24(4,5)6/h17,25-27H,7-16H2,1-6H3.
What are the key properties of 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol?
4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol has a molecular weight of 378.60 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol is sourced from PubChem (CID 170103716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).