4-(6-iodohexyl)phenol

C12H17IO — CID 23455799

IUPAC4-(6-iodohexyl)phenol
SMILESOc1ccc(CCCCCCI)cc1
InChIInChI=1S/C12H17IO/c13-10-4-2-1-3-5-11-6-8-12(14)9-7-11/h6-9,14H,1-5,10H2
InChIKeyZSOUGLKBPPCQTN-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.93
Rot. Bonds6

About 4-(6-iodohexyl)phenol

4-(6-iodohexyl)phenol (PubChem CID 23455799) has the molecular formula C12H17IO and a molecular weight of 304.17 g/mol. Its IUPAC name is 4-(6-iodohexyl)phenol.

Molecular Properties

Compound Name4-(6-iodohexyl)phenol
PubChem CID23455799
Molecular FormulaC12H17IO
Molecular Weight304.17 g/mol
Exact Mass304.03
IUPAC Name4-(6-iodohexyl)phenol
SMILESOc1ccc(CCCCCCI)cc1
InChIInChI=1S/C12H17IO/c13-10-4-2-1-3-5-11-6-8-12(14)9-7-11/h6-9,14H,1-5,10H2
InChIKeyZSOUGLKBPPCQTN-UHFFFAOYSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.93
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'}

Analyze 4-(6-iodohexyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
1,4-bis(4-iodobutyl)benzene
CID 11775071
4-(12-hydroxydodecyl)phenol
CID 139809285
4-(8-sulfanyloctyl)phenol
CID 58675994
1,4-bis(3-iodopropyl)benzene
CID 71377455
7-iodoheptylbenzene
CID 14529673
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845

Frequently Asked Questions

What is the IUPAC name of 4-(6-iodohexyl)phenol?
The IUPAC name of 4-(6-iodohexyl)phenol (CID 23455799) is 4-(6-iodohexyl)phenol.
What is the SMILES notation for 4-(6-iodohexyl)phenol?
The canonical SMILES for 4-(6-iodohexyl)phenol is Oc1ccc(CCCCCCI)cc1.
What is the InChIKey of 4-(6-iodohexyl)phenol?
The InChIKey is ZSOUGLKBPPCQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO/c13-10-4-2-1-3-5-11-6-8-12(14)9-7-11/h6-9,14H,1-5,10H2.
What are the key properties of 4-(6-iodohexyl)phenol?
4-(6-iodohexyl)phenol has a molecular weight of 304.17 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-iodohexyl)phenol is sourced from PubChem (CID 23455799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).