2-(iodomethyl)oct-3-ynylbenzene

C15H19I — CID 10381704

IUPAC2-(iodomethyl)oct-3-ynylbenzene
SMILESCCCCC#CC(CI)Cc1ccccc1
InChIInChI=1S/C15H19I/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,15H,2-4,12-13H2,1H3
InChIKeyKNLPZPMSCPPLHI-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.47
Rot. Bonds5

About 2-(iodomethyl)oct-3-ynylbenzene

2-(iodomethyl)oct-3-ynylbenzene (PubChem CID 10381704) has the molecular formula C15H19I and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-(iodomethyl)oct-3-ynylbenzene.

Molecular Properties

Compound Name2-(iodomethyl)oct-3-ynylbenzene
PubChem CID10381704
Molecular FormulaC15H19I
Molecular Weight326.22 g/mol
Exact Mass326.05
IUPAC Name2-(iodomethyl)oct-3-ynylbenzene
SMILESCCCCC#CC(CI)Cc1ccccc1
InChIInChI=1S/C15H19I/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,15H,2-4,12-13H2,1H3
InChIKeyKNLPZPMSCPPLHI-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.47
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyldec-3-ynylbenzene
CID 102174838
O-(1-phenyloct-3-yn-2-yloxy)hydroxylamine
CID 102151297
2-(2-iodoethynyl)decylbenzene
CID 15416747
hex-1-ynyl(diphenyl)stibane
CID 177419018
1-butylsulfanylhept-2-ynylbenzene
CID 101226273
tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate
CID 11449939
methane;2-methylpropylbenzene;pentane
CID 162015938
dec-3-ynylbenzene
CID 13130420
2-(1-hydroxyhept-2-ynyl)phenol
CID 23727446
(4S)-9-phenylmethoxynon-5-yn-4-ol
CID 102048259
4-phenyldec-1-en-5-yn-3-ylbenzene
CID 101447854
hexadec-11-ynoxymethylbenzene
CID 134976298

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)oct-3-ynylbenzene?
The IUPAC name of 2-(iodomethyl)oct-3-ynylbenzene (CID 10381704) is 2-(iodomethyl)oct-3-ynylbenzene.
What is the SMILES notation for 2-(iodomethyl)oct-3-ynylbenzene?
The canonical SMILES for 2-(iodomethyl)oct-3-ynylbenzene is CCCCC#CC(CI)Cc1ccccc1.
What is the InChIKey of 2-(iodomethyl)oct-3-ynylbenzene?
The InChIKey is KNLPZPMSCPPLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19I/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,15H,2-4,12-13H2,1H3.
What are the key properties of 2-(iodomethyl)oct-3-ynylbenzene?
2-(iodomethyl)oct-3-ynylbenzene has a molecular weight of 326.22 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)oct-3-ynylbenzene is sourced from PubChem (CID 10381704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).