2-benzyl-3-iodobutanedioic acid

C11H11IO4 — CID 18967028

IUPAC2-benzyl-3-iodobutanedioic acid
SMILESO=C(O)C(I)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H11IO4/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,13,14)(H,15,16)
InChIKeyMBZSDWMYLOSVIQ-UHFFFAOYSA-N
MW334.11 g/mol
LogP1.82
Rot. Bonds5

About 2-benzyl-3-iodobutanedioic acid

2-benzyl-3-iodobutanedioic acid (PubChem CID 18967028) has the molecular formula C11H11IO4 and a molecular weight of 334.11 g/mol. Its IUPAC name is 2-benzyl-3-iodobutanedioic acid.

Molecular Properties

Compound Name2-benzyl-3-iodobutanedioic acid
PubChem CID18967028
Molecular FormulaC11H11IO4
Molecular Weight334.11 g/mol
Exact Mass333.97
IUPAC Name2-benzyl-3-iodobutanedioic acid
SMILESO=C(O)C(I)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H11IO4/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,13,14)(H,15,16)
InChIKeyMBZSDWMYLOSVIQ-UHFFFAOYSA-N
XLogP1.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
2-benzyl-3-sulfanylpentanoic acid
CID 22648793
2-benzyl-3-phenylpent-4-ynoic acid
CID 22215055
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
(2S)-2-iodo-3-phenylpropanethioic S-acid
CID 97303799
2-benzyl-3-iodopropanoic acid
CID 1542
(3S)-3-amino-2-benzyl-4-cyanobutanoic acid
CID 70061717
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-iodobutanedioic acid?
The IUPAC name of 2-benzyl-3-iodobutanedioic acid (CID 18967028) is 2-benzyl-3-iodobutanedioic acid.
What is the SMILES notation for 2-benzyl-3-iodobutanedioic acid?
The canonical SMILES for 2-benzyl-3-iodobutanedioic acid is O=C(O)C(I)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-iodobutanedioic acid?
The InChIKey is MBZSDWMYLOSVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO4/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-benzyl-3-iodobutanedioic acid?
2-benzyl-3-iodobutanedioic acid has a molecular weight of 334.11 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-iodobutanedioic acid is sourced from PubChem (CID 18967028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).