2-iodyl-5-octoxybenzoic acid

C15H21IO5 — CID 3828881

IUPAC2-iodyl-5-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(I(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C15H21IO5/c1-2-3-4-5-6-7-10-21-12-8-9-14(16(19)20)13(11-12)15(17)18/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKeyPEAOJTBKOHSBTJ-UHFFFAOYSA-N
MW408.23 g/mol
LogP4.49
Rot. Bonds10

About 2-iodyl-5-octoxybenzoic acid

2-iodyl-5-octoxybenzoic acid (PubChem CID 3828881) has the molecular formula C15H21IO5 and a molecular weight of 408.23 g/mol. Its IUPAC name is 2-iodyl-5-octoxybenzoic acid.

Molecular Properties

Compound Name2-iodyl-5-octoxybenzoic acid
PubChem CID3828881
Molecular FormulaC15H21IO5
Molecular Weight408.23 g/mol
Exact Mass408.04
IUPAC Name2-iodyl-5-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(I(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C15H21IO5/c1-2-3-4-5-6-7-10-21-12-8-9-14(16(19)20)13(11-12)15(17)18/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKeyPEAOJTBKOHSBTJ-UHFFFAOYSA-N
XLogP4.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 19036724
2,5-didodecoxybenzoic acid
CID 168826367
2-amino-5-heptoxybenzoic acid
CID 54888058
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
4-decoxy-2-hexoxybenzoic acid
CID 141156533
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
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6-octadecoxynaphthalene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-iodyl-5-octoxybenzoic acid?
The IUPAC name of 2-iodyl-5-octoxybenzoic acid (CID 3828881) is 2-iodyl-5-octoxybenzoic acid.
What is the SMILES notation for 2-iodyl-5-octoxybenzoic acid?
The canonical SMILES for 2-iodyl-5-octoxybenzoic acid is CCCCCCCCOc1ccc(I(=O)=O)c(C(=O)O)c1.
What is the InChIKey of 2-iodyl-5-octoxybenzoic acid?
The InChIKey is PEAOJTBKOHSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IO5/c1-2-3-4-5-6-7-10-21-12-8-9-14(16(19)20)13(11-12)15(17)18/h8-9,11H,2-7,10H2,1H3,(H,17,18).
What are the key properties of 2-iodyl-5-octoxybenzoic acid?
2-iodyl-5-octoxybenzoic acid has a molecular weight of 408.23 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodyl-5-octoxybenzoic acid is sourced from PubChem (CID 3828881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).