diethyl 4-iodoheptanedioate

C11H19IO4 — CID 102577942

IUPACdiethyl 4-iodoheptanedioate
SMILESCCOC(=O)CCC(I)CCC(=O)OCC
InChIInChI=1S/C11H19IO4/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h9H,3-8H2,1-2H3
InChIKeyMJWPFIWAVVTAPF-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.48
Rot. Bonds8

About diethyl 4-iodoheptanedioate

diethyl 4-iodoheptanedioate (PubChem CID 102577942) has the molecular formula C11H19IO4 and a molecular weight of 342.17 g/mol. Its IUPAC name is diethyl 4-iodoheptanedioate.

Molecular Properties

Compound Namediethyl 4-iodoheptanedioate
PubChem CID102577942
Molecular FormulaC11H19IO4
Molecular Weight342.17 g/mol
Exact Mass342.03
IUPAC Namediethyl 4-iodoheptanedioate
SMILESCCOC(=O)CCC(I)CCC(=O)OCC
InChIInChI=1S/C11H19IO4/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h9H,3-8H2,1-2H3
InChIKeyMJWPFIWAVVTAPF-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl 4-acetylheptanedioate
CID 15669145
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl 4-amino-5-fluoropentanoate
CID 13477556
diethyl 4-(methylamino)heptanedioate
CID 88543894
ethyl 3-iodopropanoate
CID 10911297
diethyl 2-acetylsulfanylpentanedioate
CID 15485387
ethyl 4-ethyl-7-iodoheptanoate
CID 54154836
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 10922646
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
4-amino-7-ethoxy-7-oxoheptanoic acid
CID 87355046
diethyl 4-cyanoheptanedioate
CID 14911872

Frequently Asked Questions

What is the IUPAC name of diethyl 4-iodoheptanedioate?
The IUPAC name of diethyl 4-iodoheptanedioate (CID 102577942) is diethyl 4-iodoheptanedioate.
What is the SMILES notation for diethyl 4-iodoheptanedioate?
The canonical SMILES for diethyl 4-iodoheptanedioate is CCOC(=O)CCC(I)CCC(=O)OCC.
What is the InChIKey of diethyl 4-iodoheptanedioate?
The InChIKey is MJWPFIWAVVTAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IO4/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h9H,3-8H2,1-2H3.
What are the key properties of diethyl 4-iodoheptanedioate?
diethyl 4-iodoheptanedioate has a molecular weight of 342.17 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-iodoheptanedioate is sourced from PubChem (CID 102577942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).