5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol

C24H37IO3 — CID 170105908

IUPAC5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol
SMILESCCC1(CCCCCc2cc(O)c(O)c(CCCCCC3(I)CC3)c2O)CC1
InChIInChI=1S/C24H37IO3/c1-2-23(13-14-23)11-7-3-5-9-18-17-20(26)22(28)19(21(18)27)10-6-4-8-12-24(25)15-16-24/h17,26-28H,2-16H2,1H3
InChIKeyJEVGKOMRCFTAPW-UHFFFAOYSA-N
MW500.46 g/mol
LogP7.17
Rot. Bonds13

About 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol

5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol (PubChem CID 170105908) has the molecular formula C24H37IO3 and a molecular weight of 500.46 g/mol. Its IUPAC name is 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol
PubChem CID170105908
Molecular FormulaC24H37IO3
Molecular Weight500.46 g/mol
Exact Mass500.18
IUPAC Name5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol
SMILESCCC1(CCCCCc2cc(O)c(O)c(CCCCCC3(I)CC3)c2O)CC1
InChIInChI=1S/C24H37IO3/c1-2-23(13-14-23)11-7-3-5-9-18-17-20(26)22(28)19(21(18)27)10-6-4-8-12-24(25)15-16-24/h17,26-28H,2-16H2,1H3
InChIKeyJEVGKOMRCFTAPW-UHFFFAOYSA-N
XLogP7.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 57.17
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol
CID 170104810
2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol
CID 170105889
4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol
CID 170105060
1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene
CID 170104916
5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170106750
1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-2,4-dimethylbenzene
CID 170105886
1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene
CID 170142131
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
CID 170106618
3-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170142679
4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
CID 170105925
5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170142120
2-[6-(1-ethylcyclopropyl)hexyl]-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105935

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol?
The IUPAC name of 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol (CID 170105908) is 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol.
What is the SMILES notation for 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol?
The canonical SMILES for 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol is CCC1(CCCCCc2cc(O)c(O)c(CCCCCC3(I)CC3)c2O)CC1.
What is the InChIKey of 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol?
The InChIKey is JEVGKOMRCFTAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37IO3/c1-2-23(13-14-23)11-7-3-5-9-18-17-20(26)22(28)19(21(18)27)10-6-4-8-12-24(25)15-16-24/h17,26-28H,2-16H2,1H3.
What are the key properties of 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol?
5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol has a molecular weight of 500.46 g/mol, XLogP of 7.17, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol is sourced from PubChem (CID 170105908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).