1-iodo-3-octylbenzene

C14H21I — CID 134966058

IUPAC1-iodo-3-octylbenzene
SMILESCCCCCCCCc1cccc(I)c1
InChIInChI=1S/C14H21I/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h8,10-12H,2-7,9H2,1H3
InChIKeyHEXWJOOUTXEMEC-UHFFFAOYSA-N
MW316.23 g/mol
LogP5.19
Rot. Bonds7

About 1-iodo-3-octylbenzene

1-iodo-3-octylbenzene (PubChem CID 134966058) has the molecular formula C14H21I and a molecular weight of 316.23 g/mol. Its IUPAC name is 1-iodo-3-octylbenzene.

Molecular Properties

Compound Name1-iodo-3-octylbenzene
PubChem CID134966058
Molecular FormulaC14H21I
Molecular Weight316.23 g/mol
Exact Mass316.07
IUPAC Name1-iodo-3-octylbenzene
SMILESCCCCCCCCc1cccc(I)c1
InChIInChI=1S/C14H21I/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h8,10-12H,2-7,9H2,1H3
InChIKeyHEXWJOOUTXEMEC-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.23
LogP ≤ 55.19
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'}

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Related Compounds

1,3-di(tetradecyl)benzene
CID 91053224
1-(iodomethyl)-3-pentylbenzene
CID 89328512
3-docosylaniline
CID 139654071
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
1-chloro-3-octylbenzene
CID 11458768
barium(2+);bis(3-octylphenolate)
CID 101292599
cadmium(2+);bis(3-hexylphenolate)
CID 101292510
1-benzyl-3-pentadecylbenzene
CID 173121378
1-iodo-4-octadecylbenzene
CID 141122271
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-octylbenzene?
The IUPAC name of 1-iodo-3-octylbenzene (CID 134966058) is 1-iodo-3-octylbenzene.
What is the SMILES notation for 1-iodo-3-octylbenzene?
The canonical SMILES for 1-iodo-3-octylbenzene is CCCCCCCCc1cccc(I)c1.
What is the InChIKey of 1-iodo-3-octylbenzene?
The InChIKey is HEXWJOOUTXEMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21I/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h8,10-12H,2-7,9H2,1H3.
What are the key properties of 1-iodo-3-octylbenzene?
1-iodo-3-octylbenzene has a molecular weight of 316.23 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-octylbenzene is sourced from PubChem (CID 134966058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).