4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid

C14H17IO3 — CID 114103643

IUPAC4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid
SMILESCC1CCCC(Oc2cc(C(=O)O)ccc2I)C1
InChIInChI=1S/C14H17IO3/c1-9-3-2-4-11(7-9)18-13-8-10(14(16)17)5-6-12(13)15/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyVTISUGRGNZISGZ-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.95
Rot. Bonds3

About 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid

4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid (PubChem CID 114103643) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid
PubChem CID114103643
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Name4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid
SMILESCC1CCCC(Oc2cc(C(=O)O)ccc2I)C1
InChIInChI=1S/C14H17IO3/c1-9-3-2-4-11(7-9)18-13-8-10(14(16)17)5-6-12(13)15/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyVTISUGRGNZISGZ-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid?
The IUPAC name of 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid (CID 114103643) is 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid.
What is the SMILES notation for 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid?
The canonical SMILES for 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid is CC1CCCC(Oc2cc(C(=O)O)ccc2I)C1.
What is the InChIKey of 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid?
The InChIKey is VTISUGRGNZISGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO3/c1-9-3-2-4-11(7-9)18-13-8-10(14(16)17)5-6-12(13)15/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid?
4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid has a molecular weight of 360.19 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(3-methylcyclohexyl)oxybenzoic acid is sourced from PubChem (CID 114103643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).