5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol

C20H31IO2 — CID 170105124

IUPAC5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol
SMILESCCC(C)(C)CCCc1cc(O)c(O)c(CCCC2(I)CC2)c1
InChIInChI=1S/C20H31IO2/c1-4-19(2,3)9-5-7-15-13-16(18(23)17(22)14-15)8-6-10-20(21)11-12-20/h13-14,22-23H,4-12H2,1-3H3
InChIKeyMGXLRALYENGAPI-UHFFFAOYSA-N
MW430.37 g/mol
LogP6.15
Rot. Bonds9

About 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol

5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol (PubChem CID 170105124) has the molecular formula C20H31IO2 and a molecular weight of 430.37 g/mol. Its IUPAC name is 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol.

Molecular Properties

Compound Name5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol
PubChem CID170105124
Molecular FormulaC20H31IO2
Molecular Weight430.37 g/mol
Exact Mass430.14
IUPAC Name5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol
SMILESCCC(C)(C)CCCc1cc(O)c(O)c(CCCC2(I)CC2)c1
InChIInChI=1S/C20H31IO2/c1-4-19(2,3)9-5-7-15-13-16(18(23)17(22)14-15)8-6-10-20(21)11-12-20/h13-14,22-23H,4-12H2,1-3H3
InChIKeyMGXLRALYENGAPI-UHFFFAOYSA-N
XLogP6.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol?
The IUPAC name of 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol (CID 170105124) is 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol.
What is the SMILES notation for 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol?
The canonical SMILES for 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol is CCC(C)(C)CCCc1cc(O)c(O)c(CCCC2(I)CC2)c1.
What is the InChIKey of 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol?
The InChIKey is MGXLRALYENGAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31IO2/c1-4-19(2,3)9-5-7-15-13-16(18(23)17(22)14-15)8-6-10-20(21)11-12-20/h13-14,22-23H,4-12H2,1-3H3.
What are the key properties of 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol?
5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol has a molecular weight of 430.37 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol is sourced from PubChem (CID 170105124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).