2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid

C14H17IO4 — CID 82995256

IUPAC2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1OC1CCCCCC1O
InChIInChI=1S/C14H17IO4/c15-9-6-7-12(10(8-9)14(17)18)19-13-5-3-1-2-4-11(13)16/h6-8,11,13,16H,1-5H2,(H,17,18)
InChIKeyQJOMUPFASQQEJE-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.06
Rot. Bonds3

About 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid

2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid (PubChem CID 82995256) has the molecular formula C14H17IO4 and a molecular weight of 376.19 g/mol. Its IUPAC name is 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid
PubChem CID82995256
Molecular FormulaC14H17IO4
Molecular Weight376.19 g/mol
Exact Mass376.02
IUPAC Name2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1OC1CCCCCC1O
InChIInChI=1S/C14H17IO4/c15-9-6-7-12(10(8-9)14(17)18)19-13-5-3-1-2-4-11(13)16/h6-8,11,13,16H,1-5H2,(H,17,18)
InChIKeyQJOMUPFASQQEJE-UHFFFAOYSA-N
XLogP3.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.06
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

2-cyclopentyloxy-5-iodobenzoic acid
CID 82995934
2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid
CID 82994954
3-(2-hydroxycyclohexyl)oxynaphthalene-2-carboxylic acid
CID 60885040
5-iodo-2-(oxan-4-yloxy)benzoic acid
CID 82995110
2-(2-hydroxycyclopentyl)oxy-4-methylbenzoic acid
CID 61379750
3-(2-hydroxycycloheptyl)oxy-6-methylpyridine-2-carboxylic acid
CID 79156287
trans-(1S,2S)-2-(3-iodophenoxy)cyclohexan-1-ol
CID 102732469
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
trans-(1R,2R)-2-[2-[(1S,2S)-2-hydroxycyclohexyl]oxyphenoxy]cyclohexan-1-ol
CID 139056269
5-chloro-2-(2-ethylcyclohexyl)oxybenzoic acid
CID 63460526
5-amino-2-(2-cyanocyclohexyl)oxybenzoic acid
CID 117096013
5-iodo-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45306729

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid?
The IUPAC name of 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid (CID 82995256) is 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid.
What is the SMILES notation for 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid?
The canonical SMILES for 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid is O=C(O)c1cc(I)ccc1OC1CCCCCC1O.
What is the InChIKey of 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid?
The InChIKey is QJOMUPFASQQEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO4/c15-9-6-7-12(10(8-9)14(17)18)19-13-5-3-1-2-4-11(13)16/h6-8,11,13,16H,1-5H2,(H,17,18).
What are the key properties of 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid?
2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid has a molecular weight of 376.19 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid is sourced from PubChem (CID 82995256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).