2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol

C24H37IO2 — CID 170105889

IUPAC2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol
SMILESCCC1(CCCCCc2cc(O)cc(CCCCCC3(I)CC3)c2O)CC1
InChIInChI=1S/C24H37IO2/c1-2-23(13-14-23)11-7-3-5-9-19-17-21(26)18-20(22(19)27)10-6-4-8-12-24(25)15-16-24/h17-18,26-27H,2-16H2,1H3
InChIKeyVVRUCJOOCZZGMO-UHFFFAOYSA-N
MW484.46 g/mol
LogP7.46
Rot. Bonds13

About 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol

2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol (PubChem CID 170105889) has the molecular formula C24H37IO2 and a molecular weight of 484.46 g/mol. Its IUPAC name is 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol
PubChem CID170105889
Molecular FormulaC24H37IO2
Molecular Weight484.46 g/mol
Exact Mass484.18
IUPAC Name2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol
SMILESCCC1(CCCCCc2cc(O)cc(CCCCCC3(I)CC3)c2O)CC1
InChIInChI=1S/C24H37IO2/c1-2-23(13-14-23)11-7-3-5-9-19-17-21(26)18-20(22(19)27)10-6-4-8-12-24(25)15-16-24/h17-18,26-27H,2-16H2,1H3
InChIKeyVVRUCJOOCZZGMO-UHFFFAOYSA-N
XLogP7.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol?
The IUPAC name of 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol (CID 170105889) is 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol.
What is the SMILES notation for 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol?
The canonical SMILES for 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol is CCC1(CCCCCc2cc(O)cc(CCCCCC3(I)CC3)c2O)CC1.
What is the InChIKey of 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol?
The InChIKey is VVRUCJOOCZZGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37IO2/c1-2-23(13-14-23)11-7-3-5-9-19-17-21(26)18-20(22(19)27)10-6-4-8-12-24(25)15-16-24/h17-18,26-27H,2-16H2,1H3.
What are the key properties of 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol?
2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol has a molecular weight of 484.46 g/mol, XLogP of 7.46, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol is sourced from PubChem (CID 170105889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).