(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid

C12H12O7 — CID 143010204

IUPAC(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
SMILESCOc1ccc(C(=O)O[C@@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H12O7/c1-18-8-4-2-7(3-5-8)12(17)19-9(11(15)16)6-10(13)14/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyPRJVBICWDFXVAH-VIFPVBQESA-N
MW268.22 g/mol
LogP0.78
Rot. Bonds6

About (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid

(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid (PubChem CID 143010204) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
PubChem CID143010204
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Name(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
SMILESCOc1ccc(C(=O)O[C@@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H12O7/c1-18-8-4-2-7(3-5-8)12(17)19-9(11(15)16)6-10(13)14/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyPRJVBICWDFXVAH-VIFPVBQESA-N
XLogP0.78
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
CID 123814463
carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid
CID 157483415
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
2-benzoyloxybutanedioic acid;pyrrole-2,5-dione
CID 68672727
[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
CID 125479255
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate
CID 56996314
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid?
The IUPAC name of (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid (CID 143010204) is (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid.
What is the SMILES notation for (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid?
The canonical SMILES for (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid is COc1ccc(C(=O)O[C@@H](CC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid?
The InChIKey is PRJVBICWDFXVAH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12O7/c1-18-8-4-2-7(3-5-8)12(17)19-9(11(15)16)6-10(13)14/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid?
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid has a molecular weight of 268.22 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxybenzoyl)oxybutanedioic acid is sourced from PubChem (CID 143010204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).