7-iodo-2,3,3,4,5-pentamethyloctane

C13H27I — CID 121274661

IUPAC7-iodo-2,3,3,4,5-pentamethyloctane
SMILESCC(I)CC(C)C(C)C(C)(C)C(C)C
InChIInChI=1S/C13H27I/c1-9(2)13(6,7)12(5)10(3)8-11(4)14/h9-12H,8H2,1-7H3
InChIKeyQMUGZUZZALYYMD-UHFFFAOYSA-N
MW310.26 g/mol
LogP5.15
Rot. Bonds5

About 7-iodo-2,3,3,4,5-pentamethyloctane

7-iodo-2,3,3,4,5-pentamethyloctane (PubChem CID 121274661) has the molecular formula C13H27I and a molecular weight of 310.26 g/mol. Its IUPAC name is 7-iodo-2,3,3,4,5-pentamethyloctane.

Molecular Properties

Compound Name7-iodo-2,3,3,4,5-pentamethyloctane
PubChem CID121274661
Molecular FormulaC13H27I
Molecular Weight310.26 g/mol
Exact Mass310.12
IUPAC Name7-iodo-2,3,3,4,5-pentamethyloctane
SMILESCC(I)CC(C)C(C)C(C)(C)C(C)C
InChIInChI=1S/C13H27I/c1-9(2)13(6,7)12(5)10(3)8-11(4)14/h9-12H,8H2,1-7H3
InChIKeyQMUGZUZZALYYMD-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.26
LogP ≤ 55.15
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

2,2,8-Trimethyldecane
CID 522038
2,2,3,3,5,6,6-Heptamethylheptane
CID 23652
2,2,3-Trimethyldecane
CID 112483
3,3,4-Trimethyldecane
CID 39499
2,2,4-Trimethyldecane
CID 545792
2,2,6-Trimethyloctane
CID 522006
1-Iodo-2-methylundecane
CID 545590
2,2,6-Trimethyldecane
CID 545798
Humulane
CID 5318100
Pentamethylheptane
CID 3033849
2,2,3-Trimethylnonane
CID 41461
2,3,3-Trimethyloctane
CID 537321

Frequently Asked Questions

What is the IUPAC name of 7-iodo-2,3,3,4,5-pentamethyloctane?
The IUPAC name of 7-iodo-2,3,3,4,5-pentamethyloctane (CID 121274661) is 7-iodo-2,3,3,4,5-pentamethyloctane.
What is the SMILES notation for 7-iodo-2,3,3,4,5-pentamethyloctane?
The canonical SMILES for 7-iodo-2,3,3,4,5-pentamethyloctane is CC(I)CC(C)C(C)C(C)(C)C(C)C.
What is the InChIKey of 7-iodo-2,3,3,4,5-pentamethyloctane?
The InChIKey is QMUGZUZZALYYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27I/c1-9(2)13(6,7)12(5)10(3)8-11(4)14/h9-12H,8H2,1-7H3.
What are the key properties of 7-iodo-2,3,3,4,5-pentamethyloctane?
7-iodo-2,3,3,4,5-pentamethyloctane has a molecular weight of 310.26 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2,3,3,4,5-pentamethyloctane is sourced from PubChem (CID 121274661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).