2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid

C12H14O9 — CID 54393958

IUPAC2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid
SMILESO=C(O)C=C(CCOC(=O)C(=CC(=O)O)CCO)C(=O)O
InChIInChI=1S/C12H14O9/c13-3-1-8(6-10(16)17)12(20)21-4-2-7(11(18)19)5-9(14)15/h5-6,13H,1-4H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyVIPQZMQYYFRZGY-UHFFFAOYSA-N
MW302.23 g/mol
LogP-0.59
Rot. Bonds9

About 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid

2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid (PubChem CID 54393958) has the molecular formula C12H14O9 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid
PubChem CID54393958
Molecular FormulaC12H14O9
Molecular Weight302.23 g/mol
Exact Mass302.06
IUPAC Name2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid
SMILESO=C(O)C=C(CCOC(=O)C(=CC(=O)O)CCO)C(=O)O
InChIInChI=1S/C12H14O9/c13-3-1-8(6-10(16)17)12(20)21-4-2-7(11(18)19)5-9(14)15/h5-6,13H,1-4H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyVIPQZMQYYFRZGY-UHFFFAOYSA-N
XLogP-0.59
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid
CID 141375851
(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
CID 157279487
(Z)-2-(2-bromoethyl)but-2-enedioic acid
CID 19955329
(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid
CID 141075861
azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
4-(4-hydroxy-2-methylidenebutanoyl)oxy-2-methylidenebutanoic acid
CID 57167665
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid
CID 159117399
(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid
CID 151352545
2-(2-prop-2-enoyloxyethyl)but-2-enoic acid
CID 91538853

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid?
The IUPAC name of 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid (CID 54393958) is 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid.
What is the SMILES notation for 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid?
The canonical SMILES for 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid is O=C(O)C=C(CCOC(=O)C(=CC(=O)O)CCO)C(=O)O.
What is the InChIKey of 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid?
The InChIKey is VIPQZMQYYFRZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O9/c13-3-1-8(6-10(16)17)12(20)21-4-2-7(11(18)19)5-9(14)15/h5-6,13H,1-4H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid?
2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid has a molecular weight of 302.23 g/mol, XLogP of -0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid is sourced from PubChem (CID 54393958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).