6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol

C22H36O3 — CID 170103912

IUPAC6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
SMILESCC(C)(C)CCCCc1c(O)c(O)cc(O)c1CCCCC1(C)CC1
InChIInChI=1S/C22H36O3/c1-21(2,3)11-7-5-10-17-16(18(23)15-19(24)20(17)25)9-6-8-12-22(4)13-14-22/h15,23-25H,5-14H2,1-4H3
InChIKeyICONNPWRXXQCGW-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.08
Rot. Bonds9

About 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol

6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol (PubChem CID 170103912) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
PubChem CID170103912
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
SMILESCC(C)(C)CCCCc1c(O)c(O)cc(O)c1CCCCC1(C)CC1
InChIInChI=1S/C22H36O3/c1-21(2,3)11-7-5-10-17-16(18(23)15-19(24)20(17)25)9-6-8-12-22(4)13-14-22/h15,23-25H,5-14H2,1-4H3
InChIKeyICONNPWRXXQCGW-UHFFFAOYSA-N
XLogP6.08
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.08
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol with MolForge

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Related Compounds

4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol
CID 170106403
1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 159795364
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
CID 170106618
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
2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595127
7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 159187056

Frequently Asked Questions

What is the IUPAC name of 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol?
The IUPAC name of 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol (CID 170103912) is 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol.
What is the SMILES notation for 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol?
The canonical SMILES for 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol is CC(C)(C)CCCCc1c(O)c(O)cc(O)c1CCCCC1(C)CC1.
What is the InChIKey of 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol?
The InChIKey is ICONNPWRXXQCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-21(2,3)11-7-5-10-17-16(18(23)15-19(24)20(17)25)9-6-8-12-22(4)13-14-22/h15,23-25H,5-14H2,1-4H3.
What are the key properties of 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol?
6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol has a molecular weight of 348.53 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol is sourced from PubChem (CID 170103912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).