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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Related Compounds

(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol
CID 102132179
1-(4-methylphenyl)-2-phenylpentan-2-ol
CID 60797697
2-hydroxy-1-nitro-2-phenylpentan-1-one
CID 140977934
3-hydroxy-3-(4-methylphenyl)pentanoic acid
CID 62395934
2-(4-methylphenyl)-2-phenylhexanamide;hydrochloride
CID 142429224
(2R)-2-hydroxy-2-(4-methylphenyl)propanoic acid
CID 21123439
2-hydroxy-2-(4-phenylphenyl)butanoic acid;hydrate
CID 117062352
2-methyl-3-phenylhex-1-en-3-ol
CID 79189564
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
3-hydroxy-3-(4-methylphenyl)-2-propylpentanoic acid
CID 83042975
2-(4-methylphenyl)-2-propylsulfanylpropanoic acid
CID 114994475
2-(4-methylphenyl)-2,2-diphenylacetic acid
CID 19733760

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).