2-(2-iodoethynyl)decylbenzene

C18H25I — CID 15416747

IUPAC2-(2-iodoethynyl)decylbenzene
SMILESCCCCCCCCC(C#CI)Cc1ccccc1
InChIInChI=1S/C18H25I/c1-2-3-4-5-6-8-13-18(14-15-19)16-17-11-9-7-10-12-17/h7,9-12,18H,2-6,8,13,16H2,1H3
InChIKeySMWYGNMFYCDPPM-UHFFFAOYSA-N
MW368.30 g/mol
LogP5.99
Rot. Bonds9

About 2-(2-iodoethynyl)decylbenzene

2-(2-iodoethynyl)decylbenzene (PubChem CID 15416747) has the molecular formula C18H25I and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-(2-iodoethynyl)decylbenzene.

Molecular Properties

Compound Name2-(2-iodoethynyl)decylbenzene
PubChem CID15416747
Molecular FormulaC18H25I
Molecular Weight368.30 g/mol
Exact Mass368.10
IUPAC Name2-(2-iodoethynyl)decylbenzene
SMILESCCCCCCCCC(C#CI)Cc1ccccc1
InChIInChI=1S/C18H25I/c1-2-3-4-5-6-8-13-18(14-15-19)16-17-11-9-7-10-12-17/h7,9-12,18H,2-6,8,13,16H2,1H3
InChIKeySMWYGNMFYCDPPM-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.30
LogP ≤ 55.99
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyltetradecylbenzene
CID 22920205
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
N,N-dimethyl-1-phenyltricosan-2-amine
CID 18949477
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-bromotridecylbenzene
CID 65427778
1-phenylundecan-2-ylbenzene
CID 22919994
1-phenyltridecan-2-ylbenzene
CID 22919631
2-benzyl-N,N-dimethyloctadecan-1-amine
CID 67604141
ethane;2-methylheptylbenzene
CID 142204161
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
2-methoxyoctylbenzene
CID 102054372
2-benzyloctadecan-1-ol
CID 67814123

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodoethynyl)decylbenzene?
The IUPAC name of 2-(2-iodoethynyl)decylbenzene (CID 15416747) is 2-(2-iodoethynyl)decylbenzene.
What is the SMILES notation for 2-(2-iodoethynyl)decylbenzene?
The canonical SMILES for 2-(2-iodoethynyl)decylbenzene is CCCCCCCCC(C#CI)Cc1ccccc1.
What is the InChIKey of 2-(2-iodoethynyl)decylbenzene?
The InChIKey is SMWYGNMFYCDPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25I/c1-2-3-4-5-6-8-13-18(14-15-19)16-17-11-9-7-10-12-17/h7,9-12,18H,2-6,8,13,16H2,1H3.
What are the key properties of 2-(2-iodoethynyl)decylbenzene?
2-(2-iodoethynyl)decylbenzene has a molecular weight of 368.30 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoethynyl)decylbenzene is sourced from PubChem (CID 15416747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).