3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid

C14H17IO3 — CID 173120788

IUPAC3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid
SMILESCCCC(O)(C(=CI)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H17IO3/c1-3-8-14(18,12(9-15)13(16)17)11-6-4-10(2)5-7-11/h4-7,9,18H,3,8H2,1-2H3,(H,16,17)
InChIKeyWFSNTPDGKQDWEL-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.39
Rot. Bonds5

About 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid

3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid (PubChem CID 173120788) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid
PubChem CID173120788
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Name3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid
SMILESCCCC(O)(C(=CI)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H17IO3/c1-3-8-14(18,12(9-15)13(16)17)11-6-4-10(2)5-7-11/h4-7,9,18H,3,8H2,1-2H3,(H,16,17)
InChIKeyWFSNTPDGKQDWEL-UHFFFAOYSA-N
XLogP3.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid?
The IUPAC name of 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid (CID 173120788) is 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid.
What is the SMILES notation for 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid?
The canonical SMILES for 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid is CCCC(O)(C(=CI)C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid?
The InChIKey is WFSNTPDGKQDWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO3/c1-3-8-14(18,12(9-15)13(16)17)11-6-4-10(2)5-7-11/h4-7,9,18H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid?
3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid has a molecular weight of 360.19 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid is sourced from PubChem (CID 173120788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).