1-(iodomethyl)-3-pentylbenzene

C12H17I — CID 89328512

IUPAC1-(iodomethyl)-3-pentylbenzene
SMILESCCCCCc1cccc(CI)c1
InChIInChI=1S/C12H17I/c1-2-3-4-6-11-7-5-8-12(9-11)10-13/h5,7-9H,2-4,6,10H2,1H3
InChIKeyADJSVVMUVSHKHP-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.35
Rot. Bonds5

About 1-(iodomethyl)-3-pentylbenzene

1-(iodomethyl)-3-pentylbenzene (PubChem CID 89328512) has the molecular formula C12H17I and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-(iodomethyl)-3-pentylbenzene.

Molecular Properties

Compound Name1-(iodomethyl)-3-pentylbenzene
PubChem CID89328512
Molecular FormulaC12H17I
Molecular Weight288.17 g/mol
Exact Mass288.04
IUPAC Name1-(iodomethyl)-3-pentylbenzene
SMILESCCCCCc1cccc(CI)c1
InChIInChI=1S/C12H17I/c1-2-3-4-6-11-7-5-8-12(9-11)10-13/h5,7-9H,2-4,6,10H2,1H3
InChIKeyADJSVVMUVSHKHP-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1,3-di(tetradecyl)benzene
CID 91053224
2-(3-pentylphenyl)ethanol
CID 163236984
1-iodo-3-octylbenzene
CID 134966058
1,3-dipentylbenzene;fluorobenzene
CID 174957175
1-benzyl-3-pentadecylbenzene
CID 173121378
ethane;1-methyl-3-pentylbenzene
CID 143267779
3-pentylaniline
CID 19911390
1,3-bis[(4-dodecylphenyl)methyl]benzene
CID 58298682
3-hentriacontylphenol
CID 101292722
3-docosylaniline
CID 139654071
3-octacosylphenol
CID 101292719
1-chloro-3-octylbenzene
CID 11458768

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-3-pentylbenzene?
The IUPAC name of 1-(iodomethyl)-3-pentylbenzene (CID 89328512) is 1-(iodomethyl)-3-pentylbenzene.
What is the SMILES notation for 1-(iodomethyl)-3-pentylbenzene?
The canonical SMILES for 1-(iodomethyl)-3-pentylbenzene is CCCCCc1cccc(CI)c1.
What is the InChIKey of 1-(iodomethyl)-3-pentylbenzene?
The InChIKey is ADJSVVMUVSHKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17I/c1-2-3-4-6-11-7-5-8-12(9-11)10-13/h5,7-9H,2-4,6,10H2,1H3.
What are the key properties of 1-(iodomethyl)-3-pentylbenzene?
1-(iodomethyl)-3-pentylbenzene has a molecular weight of 288.17 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-3-pentylbenzene is sourced from PubChem (CID 89328512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).