2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol

C18H29IO3 — CID 59095282

IUPAC2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol
SMILESCCC(C)(O)c1cc(C(C)(O)CC)c(I)c(C(C)(O)CC)c1
InChIInChI=1S/C18H29IO3/c1-7-16(4,20)12-10-13(17(5,21)8-2)15(19)14(11-12)18(6,22)9-3/h10-11,20-22H,7-9H2,1-6H3
InChIKeyNQXNNPQXZDJHCG-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.14
Rot. Bonds6

About 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol

2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol (PubChem CID 59095282) has the molecular formula C18H29IO3 and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol.

Molecular Properties

Compound Name2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol
PubChem CID59095282
Molecular FormulaC18H29IO3
Molecular Weight420.33 g/mol
Exact Mass420.12
IUPAC Name2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol
SMILESCCC(C)(O)c1cc(C(C)(O)CC)c(I)c(C(C)(O)CC)c1
InChIInChI=1S/C18H29IO3/c1-7-16(4,20)12-10-13(17(5,21)8-2)15(19)14(11-12)18(6,22)9-3/h10-11,20-22H,7-9H2,1-6H3
InChIKeyNQXNNPQXZDJHCG-UHFFFAOYSA-N
XLogP4.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol?
The IUPAC name of 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol (CID 59095282) is 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol.
What is the SMILES notation for 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol?
The canonical SMILES for 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol is CCC(C)(O)c1cc(C(C)(O)CC)c(I)c(C(C)(O)CC)c1.
What is the InChIKey of 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol?
The InChIKey is NQXNNPQXZDJHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29IO3/c1-7-16(4,20)12-10-13(17(5,21)8-2)15(19)14(11-12)18(6,22)9-3/h10-11,20-22H,7-9H2,1-6H3.
What are the key properties of 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol?
2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol has a molecular weight of 420.33 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2-hydroxybutan-2-yl)-4-iodophenyl]butan-2-ol is sourced from PubChem (CID 59095282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).