6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol

C24H38O3 — CID 170103607

IUPAC6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
SMILESCC1(CCCCCCc2c(O)cc(CCCCC3(C)CC3)c(O)c2O)CC1
InChIInChI=1S/C24H38O3/c1-23(13-14-23)11-7-4-3-5-10-19-20(25)17-18(21(26)22(19)27)9-6-8-12-24(2)15-16-24/h17,25-27H,3-16H2,1-2H3
InChIKeyJSFFYMNWIZFYRI-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.61
Rot. Bonds12

About 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol

6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol (PubChem CID 170103607) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
PubChem CID170103607
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
SMILESCC1(CCCCCCc2c(O)cc(CCCCC3(C)CC3)c(O)c2O)CC1
InChIInChI=1S/C24H38O3/c1-23(13-14-23)11-7-4-3-5-10-19-20(25)17-18(21(26)22(19)27)9-6-8-12-24(2)15-16-24/h17,25-27H,3-16H2,1-2H3
InChIKeyJSFFYMNWIZFYRI-UHFFFAOYSA-N
XLogP6.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.61
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'}

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Related Compounds

4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170103855
4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
CID 170104016
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
4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170106499
2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol
CID 164594993
2,3-bis[5-(1-methylcyclopropyl)pentyl]phenol
CID 170104000
[1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 157433740
4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
CID 170105925
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
CID 170106618
2-[6-(1-ethylcyclopropyl)hexyl]-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105935
2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol?
The IUPAC name of 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol (CID 170103607) is 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol.
What is the SMILES notation for 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol?
The canonical SMILES for 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol is CC1(CCCCCCc2c(O)cc(CCCCC3(C)CC3)c(O)c2O)CC1.
What is the InChIKey of 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol?
The InChIKey is JSFFYMNWIZFYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-23(13-14-23)11-7-4-3-5-10-19-20(25)17-18(21(26)22(19)27)9-6-8-12-24(2)15-16-24/h17,25-27H,3-16H2,1-2H3.
What are the key properties of 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol?
6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol has a molecular weight of 374.57 g/mol, XLogP of 6.61, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol is sourced from PubChem (CID 170103607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).