1-iodo-4-methyloctadecane

C19H39I — CID 85217133

IUPAC1-iodo-4-methyloctadecane
SMILESCCCCCCCCCCCCCCC(C)CCCI
InChIInChI=1S/C19H39I/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(2)17-15-18-20/h19H,3-18H2,1-2H3
InChIKeyHEGAWJLSBPVHJZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP7.93
Rot. Bonds16

About 1-iodo-4-methyloctadecane

1-iodo-4-methyloctadecane (PubChem CID 85217133) has the molecular formula C19H39I and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-iodo-4-methyloctadecane.

Molecular Properties

Compound Name1-iodo-4-methyloctadecane
PubChem CID85217133
Molecular FormulaC19H39I
Molecular Weight394.43 g/mol
Exact Mass394.21
IUPAC Name1-iodo-4-methyloctadecane
SMILESCCCCCCCCCCCCCCC(C)CCCI
InChIInChI=1S/C19H39I/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(2)17-15-18-20/h19H,3-18H2,1-2H3
InChIKeyHEGAWJLSBPVHJZ-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 57.93
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

6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-methyloctadecane?
The IUPAC name of 1-iodo-4-methyloctadecane (CID 85217133) is 1-iodo-4-methyloctadecane.
What is the SMILES notation for 1-iodo-4-methyloctadecane?
The canonical SMILES for 1-iodo-4-methyloctadecane is CCCCCCCCCCCCCCC(C)CCCI.
What is the InChIKey of 1-iodo-4-methyloctadecane?
The InChIKey is HEGAWJLSBPVHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39I/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(2)17-15-18-20/h19H,3-18H2,1-2H3.
What are the key properties of 1-iodo-4-methyloctadecane?
1-iodo-4-methyloctadecane has a molecular weight of 394.43 g/mol, XLogP of 7.93, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-methyloctadecane is sourced from PubChem (CID 85217133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).