1-iodo-4-octadecylbenzene

C24H41I — CID 141122271

IUPAC1-iodo-4-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C24H41I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(25)22-20-23/h19-22H,2-18H2,1H3
InChIKeyXZOGJRSYEVZOFQ-UHFFFAOYSA-N
MW456.50 g/mol
LogP9.10
Rot. Bonds17

About 1-iodo-4-octadecylbenzene

1-iodo-4-octadecylbenzene (PubChem CID 141122271) has the molecular formula C24H41I and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-iodo-4-octadecylbenzene.

Molecular Properties

Compound Name1-iodo-4-octadecylbenzene
PubChem CID141122271
Molecular FormulaC24H41I
Molecular Weight456.50 g/mol
Exact Mass456.23
IUPAC Name1-iodo-4-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C24H41I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(25)22-20-23/h19-22H,2-18H2,1H3
InChIKeyXZOGJRSYEVZOFQ-UHFFFAOYSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-iodo-4-octadecylbenzene 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

1-decyl-4-iodobenzene tetrafluoroborate
CID 174595981
1-butyl-4-nonylbenzene
CID 59545302
bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)
CID 171930326
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
(4-nonylphenyl)phosphane;phosphane
CID 174846018
1-methyl-4-octylbenzene
CID 11052746
(4-undecylphenyl)methanethiol
CID 152658546
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
CID 59957588
CID 59957588
bis(4-hexylphenyl)tin
CID 177496129

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-octadecylbenzene?
The IUPAC name of 1-iodo-4-octadecylbenzene (CID 141122271) is 1-iodo-4-octadecylbenzene.
What is the SMILES notation for 1-iodo-4-octadecylbenzene?
The canonical SMILES for 1-iodo-4-octadecylbenzene is CCCCCCCCCCCCCCCCCCc1ccc(I)cc1.
What is the InChIKey of 1-iodo-4-octadecylbenzene?
The InChIKey is XZOGJRSYEVZOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(25)22-20-23/h19-22H,2-18H2,1H3.
What are the key properties of 1-iodo-4-octadecylbenzene?
1-iodo-4-octadecylbenzene has a molecular weight of 456.50 g/mol, XLogP of 9.10, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-octadecylbenzene is sourced from PubChem (CID 141122271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).