5-iodo-2-pentoxybenzoic acid

C12H15IO3 — CID 82996012

IUPAC5-iodo-2-pentoxybenzoic acid
SMILESCCCCCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IO3/c1-2-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyZNRFMJWFFKTQAF-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.56
Rot. Bonds6

About 5-iodo-2-pentoxybenzoic acid

5-iodo-2-pentoxybenzoic acid (PubChem CID 82996012) has the molecular formula C12H15IO3 and a molecular weight of 334.15 g/mol. Its IUPAC name is 5-iodo-2-pentoxybenzoic acid.

Molecular Properties

Compound Name5-iodo-2-pentoxybenzoic acid
PubChem CID82996012
Molecular FormulaC12H15IO3
Molecular Weight334.15 g/mol
Exact Mass334.01
IUPAC Name5-iodo-2-pentoxybenzoic acid
SMILESCCCCCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IO3/c1-2-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyZNRFMJWFFKTQAF-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.56
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

5-iodo-2-propoxybenzoic acid
CID 10804556
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
5-methyl-2-nonoxybenzoic acid
CID 63463067
2,5-didodecoxybenzoic acid
CID 168826367
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
5-fluoro-2-nonoxybenzoic acid
CID 115297915
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 112587928
2-[2-(2-hydroxyethoxy)ethoxy]-5-iodobenzoic acid
CID 82995027
2-butoxy-5-methoxybenzoic acid
CID 43213162
5-iodo-2-(2-methylbutoxy)benzoic acid
CID 82995336

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-pentoxybenzoic acid?
The IUPAC name of 5-iodo-2-pentoxybenzoic acid (CID 82996012) is 5-iodo-2-pentoxybenzoic acid.
What is the SMILES notation for 5-iodo-2-pentoxybenzoic acid?
The canonical SMILES for 5-iodo-2-pentoxybenzoic acid is CCCCCOc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-pentoxybenzoic acid?
The InChIKey is ZNRFMJWFFKTQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO3/c1-2-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 5-iodo-2-pentoxybenzoic acid?
5-iodo-2-pentoxybenzoic acid has a molecular weight of 334.15 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-pentoxybenzoic acid is sourced from PubChem (CID 82996012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).