3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol

C20H29IO3 — CID 170104810

IUPAC3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol
SMILESCCC1(CCCc2c(O)cc(CCCC3(I)CC3)c(O)c2O)CC1
InChIInChI=1S/C20H29IO3/c1-2-19(9-10-19)7-4-6-15-16(22)13-14(17(23)18(15)24)5-3-8-20(21)11-12-20/h13,22-24H,2-12H2,1H3
InChIKeyZCSWMPJBXOCFTC-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.61
Rot. Bonds9

About 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol

3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol (PubChem CID 170104810) has the molecular formula C20H29IO3 and a molecular weight of 444.35 g/mol. Its IUPAC name is 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol
PubChem CID170104810
Molecular FormulaC20H29IO3
Molecular Weight444.35 g/mol
Exact Mass444.12
IUPAC Name3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol
SMILESCCC1(CCCc2c(O)cc(CCCC3(I)CC3)c(O)c2O)CC1
InChIInChI=1S/C20H29IO3/c1-2-19(9-10-19)7-4-6-15-16(22)13-14(17(23)18(15)24)5-3-8-20(21)11-12-20/h13,22-24H,2-12H2,1H3
InChIKeyZCSWMPJBXOCFTC-UHFFFAOYSA-N
XLogP5.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol?
The IUPAC name of 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol (CID 170104810) is 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol.
What is the SMILES notation for 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol?
The canonical SMILES for 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol is CCC1(CCCc2c(O)cc(CCCC3(I)CC3)c(O)c2O)CC1.
What is the InChIKey of 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol?
The InChIKey is ZCSWMPJBXOCFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29IO3/c1-2-19(9-10-19)7-4-6-15-16(22)13-14(17(23)18(15)24)5-3-8-20(21)11-12-20/h13,22-24H,2-12H2,1H3.
What are the key properties of 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol?
3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol has a molecular weight of 444.35 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol is sourced from PubChem (CID 170104810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).