dipropyl 2,3-diiodobutanedioate

C10H16I2O4 — CID 87640369

IUPACdipropyl 2,3-diiodobutanedioate
SMILESCCCOC(=O)C(I)C(I)C(=O)OCCC
InChIInChI=1S/C10H16I2O4/c1-3-5-15-9(13)7(11)8(12)10(14)16-6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyXSUFKXALORZIEQ-UHFFFAOYSA-N
MW454.04 g/mol
LogP2.50
Rot. Bonds7

About dipropyl 2,3-diiodobutanedioate

dipropyl 2,3-diiodobutanedioate (PubChem CID 87640369) has the molecular formula C10H16I2O4 and a molecular weight of 454.04 g/mol. Its IUPAC name is dipropyl 2,3-diiodobutanedioate.

Molecular Properties

Compound Namedipropyl 2,3-diiodobutanedioate
PubChem CID87640369
Molecular FormulaC10H16I2O4
Molecular Weight454.04 g/mol
Exact Mass453.91
IUPAC Namedipropyl 2,3-diiodobutanedioate
SMILESCCCOC(=O)C(I)C(I)C(=O)OCCC
InChIInChI=1S/C10H16I2O4/c1-3-5-15-9(13)7(11)8(12)10(14)16-6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyXSUFKXALORZIEQ-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.04
LogP ≤ 52.50
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

propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
propyl (2R)-2-methylbutanoate
CID 86306230
propyl (2S)-2-chloropropanoate
CID 40565872
dipropyl 2,3-dimethoxybutanedioate
CID 139989452
magnesium propyl carbonate
CID 22154995
propyl (2R)-2-amino-3-hydroxypropanoate
CID 55281348
propyl 2-amino-3-oxobutanoate
CID 174900765
CID 175808043
CID 175808043
propyl 2-bromo-2-fluoroacetate
CID 134352619
propyl 3-amino-2-methylpropanoate
CID 54192704
2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330

Frequently Asked Questions

What is the IUPAC name of dipropyl 2,3-diiodobutanedioate?
The IUPAC name of dipropyl 2,3-diiodobutanedioate (CID 87640369) is dipropyl 2,3-diiodobutanedioate.
What is the SMILES notation for dipropyl 2,3-diiodobutanedioate?
The canonical SMILES for dipropyl 2,3-diiodobutanedioate is CCCOC(=O)C(I)C(I)C(=O)OCCC.
What is the InChIKey of dipropyl 2,3-diiodobutanedioate?
The InChIKey is XSUFKXALORZIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16I2O4/c1-3-5-15-9(13)7(11)8(12)10(14)16-6-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of dipropyl 2,3-diiodobutanedioate?
dipropyl 2,3-diiodobutanedioate has a molecular weight of 454.04 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2,3-diiodobutanedioate is sourced from PubChem (CID 87640369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).