2-phenylbutanedioic acid

C20H20O8 — CID 161009404

IUPAC2-phenylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccccc1.O=C(O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/2C10H10O4/c2*11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h2*1-5,8H,6H2,(H,11,12)(H,13,14)
InChIKeyTWXYOBGAVRYWRI-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.66
Rot. Bonds8

About 2-phenylbutanedioic acid

2-phenylbutanedioic acid (PubChem CID 161009404) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-phenylbutanedioic acid.

Molecular Properties

Compound Name2-phenylbutanedioic acid
PubChem CID161009404
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name2-phenylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccccc1.O=C(O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/2C10H10O4/c2*11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h2*1-5,8H,6H2,(H,11,12)(H,13,14)
InChIKeyTWXYOBGAVRYWRI-UHFFFAOYSA-N
XLogP2.66
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

europium;tris(2-phenylbutanedioic acid)
CID 156846982
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
4-oxo-3-phenyl-5-sulfanylpentanoic acid
CID 57219313
4-oxo-2-phenylhexanoic acid
CID 13284198
[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
CID 160665697
2-phenyl-3-phosphanylpropanoic acid
CID 174900432
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
4-oxo-4-phenoxy-2-phenylbutanoic acid
CID 70447338
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
4-methyl-3-phenylpentanoic acid
CID 3249521
(2S)-2,3-diphenylpropanoic acid
CID 737125
(2S,3S)-2-amino-3-phenylpentanedioic acid
CID 907743

Frequently Asked Questions

What is the IUPAC name of 2-phenylbutanedioic acid?
The IUPAC name of 2-phenylbutanedioic acid (CID 161009404) is 2-phenylbutanedioic acid.
What is the SMILES notation for 2-phenylbutanedioic acid?
The canonical SMILES for 2-phenylbutanedioic acid is O=C(O)CC(C(=O)O)c1ccccc1.O=C(O)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenylbutanedioic acid?
The InChIKey is TWXYOBGAVRYWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10O4/c2*11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h2*1-5,8H,6H2,(H,11,12)(H,13,14).
What are the key properties of 2-phenylbutanedioic acid?
2-phenylbutanedioic acid has a molecular weight of 388.37 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbutanedioic acid is sourced from PubChem (CID 161009404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).