(E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid

C9H12O7 — CID 135034881

IUPAC(E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid
SMILESC/C(=C\COC(=O)[C@@H](O)CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O7/c1-5(8(13)14)2-3-16-9(15)6(10)4-7(11)12/h2,6,10H,3-4H2,1H3,(H,11,12)(H,13,14)/b5-2+/t6-/m0/s1
InChIKeyMRPWMKHIOVBLKP-NWKRWUBRSA-N
MW232.19 g/mol
LogP-0.60
Rot. Bonds6

About (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid

(E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid (PubChem CID 135034881) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid
PubChem CID135034881
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name(E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid
SMILESC/C(=C\COC(=O)[C@@H](O)CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O7/c1-5(8(13)14)2-3-16-9(15)6(10)4-7(11)12/h2,6,10H,3-4H2,1H3,(H,11,12)(H,13,14)/b5-2+/t6-/m0/s1
InChIKeyMRPWMKHIOVBLKP-NWKRWUBRSA-N
XLogP-0.60
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid (CID 135034881) is (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid is C/C(=C\COC(=O)[C@@H](O)CC(=O)O)C(=O)O.
What is the InChIKey of (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid?
The InChIKey is MRPWMKHIOVBLKP-NWKRWUBRSA-N. The full InChI is InChI=1S/C9H12O7/c1-5(8(13)14)2-3-16-9(15)6(10)4-7(11)12/h2,6,10H,3-4H2,1H3,(H,11,12)(H,13,14)/b5-2+/t6-/m0/s1.
What are the key properties of (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid?
(E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid has a molecular weight of 232.19 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid is sourced from PubChem (CID 135034881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).