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

C23H38O3 — CID 170103959

IUPAC4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
SMILESCC(C)(C)CCCCc1c(CCCCCC2(C)CC2)cc(O)c(O)c1O
InChIInChI=1S/C23H38O3/c1-22(2,3)12-9-7-11-18-17(16-19(24)21(26)20(18)25)10-6-5-8-13-23(4)14-15-23/h16,24-26H,5-15H2,1-4H3
InChIKeyRTZGAVGLSILBLV-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.47
Rot. Bonds10

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

4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol (PubChem CID 170103959) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
PubChem CID170103959
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
SMILESCC(C)(C)CCCCc1c(CCCCCC2(C)CC2)cc(O)c(O)c1O
InChIInChI=1S/C23H38O3/c1-22(2,3)12-9-7-11-18-17(16-19(24)21(26)20(18)25)10-6-5-8-13-23(4)14-15-23/h16,24-26H,5-15H2,1-4H3
InChIKeyRTZGAVGLSILBLV-UHFFFAOYSA-N
XLogP6.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.47
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-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170106499
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
CID 170104016
6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
CID 170103912
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
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
5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170106750
6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
CID 170103607
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
CID 174103814

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol?
The IUPAC name of 4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol (CID 170103959) is 4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol?
The canonical SMILES for 4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol is CC(C)(C)CCCCc1c(CCCCCC2(C)CC2)cc(O)c(O)c1O.
What is the InChIKey of 4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol?
The InChIKey is RTZGAVGLSILBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-22(2,3)12-9-7-11-18-17(16-19(24)21(26)20(18)25)10-6-5-8-13-23(4)14-15-23/h16,24-26H,5-15H2,1-4H3.
What are the key properties of 4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol?
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol has a molecular weight of 362.55 g/mol, XLogP of 6.47, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol is sourced from PubChem (CID 170103959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).