6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol

C21H34O3 — CID 170106403

IUPAC6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol
SMILESCCC(C)(C)CCCc1c(O)c(O)cc(O)c1CCCC1(C)CC1
InChIInChI=1S/C21H34O3/c1-5-20(2,3)10-6-9-16-15(8-7-11-21(4)12-13-21)17(22)14-18(23)19(16)24/h14,22-24H,5-13H2,1-4H3
InChIKeyGOIMMDSHKWHUFQ-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.69
Rot. Bonds9

About 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol

6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol (PubChem CID 170106403) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol
PubChem CID170106403
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol
SMILESCCC(C)(C)CCCc1c(O)c(O)cc(O)c1CCCC1(C)CC1
InChIInChI=1S/C21H34O3/c1-5-20(2,3)10-6-9-16-15(8-7-11-21(4)12-13-21)17(22)14-18(23)19(16)24/h14,22-24H,5-13H2,1-4H3
InChIKeyGOIMMDSHKWHUFQ-UHFFFAOYSA-N
XLogP5.69
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
CID 170103912
2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106282
4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170106499
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
CID 170106618
3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170105567
2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105655
4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
CID 170104016
3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol
CID 170105761
1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770956
5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol
CID 170105124
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 159795364

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol?
The IUPAC name of 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol (CID 170106403) is 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol.
What is the SMILES notation for 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol?
The canonical SMILES for 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol is CCC(C)(C)CCCc1c(O)c(O)cc(O)c1CCCC1(C)CC1.
What is the InChIKey of 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol?
The InChIKey is GOIMMDSHKWHUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-5-20(2,3)10-6-9-16-15(8-7-11-21(4)12-13-21)17(22)14-18(23)19(16)24/h14,22-24H,5-13H2,1-4H3.
What are the key properties of 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol?
6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol has a molecular weight of 334.50 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol is sourced from PubChem (CID 170106403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).