4-(4-iodobutyl)benzoic acid

C11H13IO2 — CID 86118519

IUPAC4-(4-iodobutyl)benzoic acid
SMILESO=C(O)c1ccc(CCCCI)cc1
InChIInChI=1S/C11H13IO2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,1-3,8H2,(H,13,14)
InChIKeyRBBYJGIUSHQSGD-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.14
Rot. Bonds5

About 4-(4-iodobutyl)benzoic acid

4-(4-iodobutyl)benzoic acid (PubChem CID 86118519) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 4-(4-iodobutyl)benzoic acid.

Molecular Properties

Compound Name4-(4-iodobutyl)benzoic acid
PubChem CID86118519
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Name4-(4-iodobutyl)benzoic acid
SMILESO=C(O)c1ccc(CCCCI)cc1
InChIInChI=1S/C11H13IO2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,1-3,8H2,(H,13,14)
InChIKeyRBBYJGIUSHQSGD-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
1,4-bis(4-iodobutyl)benzene
CID 11775071
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-(4-cyanobutyl)benzoic acid
CID 134098566
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
CID 72714561
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
1,4-bis(3-iodopropyl)benzene
CID 71377455

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodobutyl)benzoic acid?
The IUPAC name of 4-(4-iodobutyl)benzoic acid (CID 86118519) is 4-(4-iodobutyl)benzoic acid.
What is the SMILES notation for 4-(4-iodobutyl)benzoic acid?
The canonical SMILES for 4-(4-iodobutyl)benzoic acid is O=C(O)c1ccc(CCCCI)cc1.
What is the InChIKey of 4-(4-iodobutyl)benzoic acid?
The InChIKey is RBBYJGIUSHQSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,1-3,8H2,(H,13,14).
What are the key properties of 4-(4-iodobutyl)benzoic acid?
4-(4-iodobutyl)benzoic acid has a molecular weight of 304.13 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodobutyl)benzoic acid is sourced from PubChem (CID 86118519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).