4-hexoxy-3-iodobenzoic acid

C13H17IO3 — CID 44828901

IUPAC4-hexoxy-3-iodobenzoic acid
SMILESCCCCCCOc1ccc(C(=O)O)cc1I
InChIInChI=1S/C13H17IO3/c1-2-3-4-5-8-17-12-7-6-10(13(15)16)9-11(12)14/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyLHVYCDHEIWPZAI-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.95
Rot. Bonds7

About 4-hexoxy-3-iodobenzoic acid

4-hexoxy-3-iodobenzoic acid (PubChem CID 44828901) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-hexoxy-3-iodobenzoic acid.

Molecular Properties

Compound Name4-hexoxy-3-iodobenzoic acid
PubChem CID44828901
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Name4-hexoxy-3-iodobenzoic acid
SMILESCCCCCCOc1ccc(C(=O)O)cc1I
InChIInChI=1S/C13H17IO3/c1-2-3-4-5-8-17-12-7-6-10(13(15)16)9-11(12)14/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyLHVYCDHEIWPZAI-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-di(tridecoxy)benzoic acid
CID 66940296
3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide
CID 168826375
2-octadecoxyterephthalic acid
CID 142668937
4-iodo-3-propoxybenzoic acid
CID 68960644
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
2-pentoxyterephthalic acid
CID 86182031
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
CID 132583239

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-3-iodobenzoic acid?
The IUPAC name of 4-hexoxy-3-iodobenzoic acid (CID 44828901) is 4-hexoxy-3-iodobenzoic acid.
What is the SMILES notation for 4-hexoxy-3-iodobenzoic acid?
The canonical SMILES for 4-hexoxy-3-iodobenzoic acid is CCCCCCOc1ccc(C(=O)O)cc1I.
What is the InChIKey of 4-hexoxy-3-iodobenzoic acid?
The InChIKey is LHVYCDHEIWPZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO3/c1-2-3-4-5-8-17-12-7-6-10(13(15)16)9-11(12)14/h6-7,9H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 4-hexoxy-3-iodobenzoic acid?
4-hexoxy-3-iodobenzoic acid has a molecular weight of 348.18 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-3-iodobenzoic acid is sourced from PubChem (CID 44828901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).