3,4-dimethoxyhexane-2,5-dione;molecular iodine

C8H14I2O4 — CID 162151114

IUPAC3,4-dimethoxyhexane-2,5-dione;molecular iodine
SMILESCOC(C(C)=O)C(OC)C(C)=O.II
InChIInChI=1S/C8H14O4.I2/c1-5(9)7(11-3)8(12-4)6(2)10;1-2/h7-8H,1-4H3;
InChIKeyZLFKMLDUNLKZPO-UHFFFAOYSA-N
MW428.00 g/mol
LogP1.97
Rot. Bonds5

About 3,4-dimethoxyhexane-2,5-dione;molecular iodine

3,4-dimethoxyhexane-2,5-dione;molecular iodine (PubChem CID 162151114) has the molecular formula C8H14I2O4 and a molecular weight of 428.00 g/mol. Its IUPAC name is 3,4-dimethoxyhexane-2,5-dione;molecular iodine.

Molecular Properties

Compound Name3,4-dimethoxyhexane-2,5-dione;molecular iodine
PubChem CID162151114
Molecular FormulaC8H14I2O4
Molecular Weight428.00 g/mol
Exact Mass427.90
IUPAC Name3,4-dimethoxyhexane-2,5-dione;molecular iodine
SMILESCOC(C(C)=O)C(OC)C(C)=O.II
InChIInChI=1S/C8H14O4.I2/c1-5(9)7(11-3)8(12-4)6(2)10;1-2/h7-8H,1-4H3;
InChIKeyZLFKMLDUNLKZPO-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4,6-dimethylheptan-2-one
CID 87291252
(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
CID 21307661
4-methoxy-3,6-dimethylheptane-2,5-dione
CID 58201906
3-(dimethoxymethyl)pentane-2,4-dione
CID 15315122
dimethyl (2S,3R,4S,5R)-2,3,4,5-tetramethoxyhexanedioate
CID 59866878
3-hydroxy-4-methoxypentan-2-one
CID 100919894
3-methoxypentan-2-one
CID 58979809
(E)-5-methoxy-4,6-dimethylhept-3-en-2-one
CID 87291199
4,4-dimethoxy-3-methylpentan-2-one
CID 90464401
4-methoxy-3,5-dimethylhexan-2-one
CID 58201940
(2R,3R)-2-hydroxy-3-methoxybutanediamide
CID 131227841
methane;3-methoxypentan-2-one
CID 158529059

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxyhexane-2,5-dione;molecular iodine?
The IUPAC name of 3,4-dimethoxyhexane-2,5-dione;molecular iodine (CID 162151114) is 3,4-dimethoxyhexane-2,5-dione;molecular iodine.
What is the SMILES notation for 3,4-dimethoxyhexane-2,5-dione;molecular iodine?
The canonical SMILES for 3,4-dimethoxyhexane-2,5-dione;molecular iodine is COC(C(C)=O)C(OC)C(C)=O.II.
What is the InChIKey of 3,4-dimethoxyhexane-2,5-dione;molecular iodine?
The InChIKey is ZLFKMLDUNLKZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.I2/c1-5(9)7(11-3)8(12-4)6(2)10;1-2/h7-8H,1-4H3;.
What are the key properties of 3,4-dimethoxyhexane-2,5-dione;molecular iodine?
3,4-dimethoxyhexane-2,5-dione;molecular iodine has a molecular weight of 428.00 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxyhexane-2,5-dione;molecular iodine is sourced from PubChem (CID 162151114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).