(3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane

C15H30I2 — CID 118200534

IUPAC(3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane
SMILESCCC(C)(C)C(C)(C)C(I)(I)[C@@H](C)C(C)(C)C
InChIInChI=1S/C15H30I2/c1-10-13(6,7)14(8,9)15(16,17)11(2)12(3,4)5/h11H,10H2,1-9H3/t11-/m0/s1
InChIKeyMTQMMWPBPXFMRR-NSHDSACASA-N
MW464.21 g/mol
LogP6.70
Rot. Bonds4

About (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane

(3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane (PubChem CID 118200534) has the molecular formula C15H30I2 and a molecular weight of 464.21 g/mol. Its IUPAC name is (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane.

Molecular Properties

Compound Name(3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane
PubChem CID118200534
Molecular FormulaC15H30I2
Molecular Weight464.21 g/mol
Exact Mass464.04
IUPAC Name(3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane
SMILESCCC(C)(C)C(C)(C)C(I)(I)[C@@H](C)C(C)(C)C
InChIInChI=1S/C15H30I2/c1-10-13(6,7)14(8,9)15(16,17)11(2)12(3,4)5/h11H,10H2,1-9H3/t11-/m0/s1
InChIKeyMTQMMWPBPXFMRR-NSHDSACASA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.21
LogP ≤ 56.70
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

2,3,3,4,5,5,6,6,7,7-decamethylnonane
CID 123742035
3,3,4,4,5,5-hexamethylheptane
CID 22899431
3,3,4,4,5,5,6,6,7,8,8,9,9,10,10-pentadecamethyldodecane
CID 123187307
2,2,3,3,4,4-hexamethylhexane;2,2,3,4,4-pentamethyl-3-propan-2-ylhexane
CID 158030577
ethane;2-methylpropane;2,2,3,3-tetramethylpentane
CID 145053606
3,3,4,5,5-pentamethyl-4-propan-2-ylheptane
CID 91186540
5-ethyl-2,3,5,6,6-pentamethyloctane
CID 123388643
2,3,4,5,6,6,7,8,9,10,11,11-dodecamethyltridecane
CID 123540393
3-amino-3-methylpentan-2-ol
CID 159077240
azane;3-methylpentane-2,3-diamine
CID 174323665
2,2,3,3,4,4-hexamethylpentane;2,2,3,4,4-pentamethylpentane;2,2,3,3-tetramethylbutane;2,3,3-trimethylpentane;2,3,4-trimethylpentane
CID 165099298
4-ethyl-2,3,4,5,5-pentamethyl-3-propan-2-ylheptane
CID 123480533

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane?
The IUPAC name of (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane (CID 118200534) is (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane.
What is the SMILES notation for (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane?
The canonical SMILES for (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane is CCC(C)(C)C(C)(C)C(I)(I)[C@@H](C)C(C)(C)C.
What is the InChIKey of (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane?
The InChIKey is MTQMMWPBPXFMRR-NSHDSACASA-N. The full InChI is InChI=1S/C15H30I2/c1-10-13(6,7)14(8,9)15(16,17)11(2)12(3,4)5/h11H,10H2,1-9H3/t11-/m0/s1.
What are the key properties of (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane?
(3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane has a molecular weight of 464.21 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-diiodo-2,2,3,5,5,6,6-heptamethyloctane is sourced from PubChem (CID 118200534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).