18-(iodomethyl)hexatriacontane

C37H75I — CID 59202244

IUPAC18-(iodomethyl)hexatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(CI)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H75I/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3
InChIKeyKUJJTVXNCAQFRE-UHFFFAOYSA-N
MW646.91 g/mol
LogP14.95
Rot. Bonds34

About 18-(iodomethyl)hexatriacontane

18-(iodomethyl)hexatriacontane (PubChem CID 59202244) has the molecular formula C37H75I and a molecular weight of 646.91 g/mol. Its IUPAC name is 18-(iodomethyl)hexatriacontane.

Molecular Properties

Compound Name18-(iodomethyl)hexatriacontane
PubChem CID59202244
Molecular FormulaC37H75I
Molecular Weight646.91 g/mol
Exact Mass646.49
IUPAC Name18-(iodomethyl)hexatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(CI)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H75I/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3
InChIKeyKUJJTVXNCAQFRE-UHFFFAOYSA-N
XLogP14.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 514.95
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

13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104
20,26-di(heptadecyl)pentatetracontane
CID 102213068

Frequently Asked Questions

What is the IUPAC name of 18-(iodomethyl)hexatriacontane?
The IUPAC name of 18-(iodomethyl)hexatriacontane (CID 59202244) is 18-(iodomethyl)hexatriacontane.
What is the SMILES notation for 18-(iodomethyl)hexatriacontane?
The canonical SMILES for 18-(iodomethyl)hexatriacontane is CCCCCCCCCCCCCCCCCCC(CI)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 18-(iodomethyl)hexatriacontane?
The InChIKey is KUJJTVXNCAQFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75I/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3.
What are the key properties of 18-(iodomethyl)hexatriacontane?
18-(iodomethyl)hexatriacontane has a molecular weight of 646.91 g/mol, XLogP of 14.95, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(iodomethyl)hexatriacontane is sourced from PubChem (CID 59202244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).