4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol

C23H38O2 — CID 170105204

IUPAC4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol
SMILESCCC1(CCCCc2cc(CCCCC(C)(C)C)c(O)cc2O)CC1
InChIInChI=1S/C23H38O2/c1-5-23(14-15-23)13-9-7-11-19-16-18(20(24)17-21(19)25)10-6-8-12-22(2,3)4/h16-17,24-25H,5-15H2,1-4H3
InChIKeyPGLBBELBPURAPS-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.76
Rot. Bonds10

About 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol

4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol (PubChem CID 170105204) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol
PubChem CID170105204
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol
SMILESCCC1(CCCCc2cc(CCCCC(C)(C)C)c(O)cc2O)CC1
InChIInChI=1S/C23H38O2/c1-5-23(14-15-23)13-9-7-11-19-16-18(20(24)17-21(19)25)10-6-8-12-22(2,3)4/h16-17,24-25H,5-15H2,1-4H3
InChIKeyPGLBBELBPURAPS-UHFFFAOYSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170106750
3-[4-(1-ethylcyclopropyl)butyl]-2-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170142673
2-[6-(1-ethylcyclopropyl)hexyl]-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105935
4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol
CID 170103716
2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170142120
3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol?
The IUPAC name of 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol (CID 170105204) is 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol.
What is the SMILES notation for 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol?
The canonical SMILES for 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol is CCC1(CCCCc2cc(CCCCC(C)(C)C)c(O)cc2O)CC1.
What is the InChIKey of 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol?
The InChIKey is PGLBBELBPURAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-5-23(14-15-23)13-9-7-11-19-16-18(20(24)17-21(19)25)10-6-8-12-22(2,3)4/h16-17,24-25H,5-15H2,1-4H3.
What are the key properties of 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol?
4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol has a molecular weight of 346.56 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol is sourced from PubChem (CID 170105204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).