4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid

C14H17IO4 — CID 106497411

IUPAC4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(COc2ccc(I)cc2)CC1
InChIInChI=1S/C14H17IO4/c15-11-1-3-12(4-2-11)19-9-14(18)7-5-10(6-8-14)13(16)17/h1-4,10,18H,5-9H2,(H,16,17)
InChIKeyHUMNLADTLDAEFP-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.68
Rot. Bonds4

About 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106497411) has the molecular formula C14H17IO4 and a molecular weight of 376.19 g/mol. Its IUPAC name is 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid
PubChem CID106497411
Molecular FormulaC14H17IO4
Molecular Weight376.19 g/mol
Exact Mass376.02
IUPAC Name4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(COc2ccc(I)cc2)CC1
InChIInChI=1S/C14H17IO4/c15-11-1-3-12(4-2-11)19-9-14(18)7-5-10(6-8-14)13(16)17/h1-4,10,18H,5-9H2,(H,16,17)
InChIKeyHUMNLADTLDAEFP-UHFFFAOYSA-N
XLogP2.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-acetylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497097
4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497494
4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497066
4-hydroxy-4-[(3-methoxyphenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497082
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497181
4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497752
4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 107607106
4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 106499024
4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497759
4-[(1-hydroxy-4-methylcyclohexyl)methoxy]-N,N-dimethylbenzamide
CID 109416271
4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498315

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid (CID 106497411) is 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(COc2ccc(I)cc2)CC1.
What is the InChIKey of 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HUMNLADTLDAEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO4/c15-11-1-3-12(4-2-11)19-9-14(18)7-5-10(6-8-14)13(16)17/h1-4,10,18H,5-9H2,(H,16,17).
What are the key properties of 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 376.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106497411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).