1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane

C40H80I2 — CID 71342609

IUPAC1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane
SMILESCC(CCI)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCI
InChIInChI=1S/C40H80I2/c1-33(15-9-17-35(3)21-13-25-39(7)29-31-41)19-11-23-37(5)27-28-38(6)24-12-20-34(2)16-10-18-36(4)22-14-26-40(8)30-32-42/h33-40H,9-32H2,1-8H3
InChIKeyXGQXIYAVYKJTHQ-UHFFFAOYSA-N
MW814.89 g/mol
LogP15.53
Rot. Bonds31

About 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane

1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane (PubChem CID 71342609) has the molecular formula C40H80I2 and a molecular weight of 814.89 g/mol. Its IUPAC name is 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane.

Molecular Properties

Compound Name1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane
PubChem CID71342609
Molecular FormulaC40H80I2
Molecular Weight814.89 g/mol
Exact Mass814.43
IUPAC Name1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane
SMILESCC(CCI)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCI
InChIInChI=1S/C40H80I2/c1-33(15-9-17-35(3)21-13-25-39(7)29-31-41)19-11-23-37(5)27-28-38(6)24-12-20-34(2)16-10-18-36(4)22-14-26-40(8)30-32-42/h33-40H,9-32H2,1-8H3
InChIKeyXGQXIYAVYKJTHQ-UHFFFAOYSA-N
XLogP15.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.89
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 139625699
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CID 58292409
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CID 85217133
(5R)-9-iodo-5-methylnonan-1-ol
CID 139766803
(2R)-4-iodo-2-methylbutan-1-ol
CID 139766898
5,9,17-trimethylhenicosane
CID 123913465
6,10-dimethyloctadecane
CID 86144179
15,19-dimethylpentatriacontane
CID 521781
8,12,20-trimethyltetracontane
CID 6430679
(15R,19S)-15,19-dimethylheptatriacontane
CID 162889716
11,15-dimethylheptacosane
CID 6430046
10,14,18-trimethyldotriacontane
CID 86017574

Frequently Asked Questions

What is the IUPAC name of 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane?
The IUPAC name of 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane (CID 71342609) is 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane.
What is the SMILES notation for 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane?
The canonical SMILES for 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane is CC(CCI)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCI.
What is the InChIKey of 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane?
The InChIKey is XGQXIYAVYKJTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80I2/c1-33(15-9-17-35(3)21-13-25-39(7)29-31-41)19-11-23-37(5)27-28-38(6)24-12-20-34(2)16-10-18-36(4)22-14-26-40(8)30-32-42/h33-40H,9-32H2,1-8H3.
What are the key properties of 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane?
1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane has a molecular weight of 814.89 g/mol, XLogP of 15.53, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,32-diiodo-3,7,11,15,18,22,26,30-octamethyldotriacontane is sourced from PubChem (CID 71342609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).