4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid

C12H12O10 — CID 87664161

IUPAC4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)/C=C/C(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C12H12O10/c13-7(14)1-3-9(17)21-11(19)5-6-12(20)22-10(18)4-2-8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)/b6-5+
InChIKeyHITNBDPFVXDVLX-AATRIKPKSA-N
MW316.22 g/mol
LogP-0.59
Rot. Bonds8

About 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid

4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid (PubChem CID 87664161) has the molecular formula C12H12O10 and a molecular weight of 316.22 g/mol. Its IUPAC name is 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid
PubChem CID87664161
Molecular FormulaC12H12O10
Molecular Weight316.22 g/mol
Exact Mass316.04
IUPAC Name4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)/C=C/C(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C12H12O10/c13-7(14)1-3-9(17)21-11(19)5-6-12(20)22-10(18)4-2-8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)/b6-5+
InChIKeyHITNBDPFVXDVLX-AATRIKPKSA-N
XLogP-0.59
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid (CID 87664161) is 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid is O=C(O)CCC(=O)OC(=O)/C=C/C(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid?
The InChIKey is HITNBDPFVXDVLX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12O10/c13-7(14)1-3-9(17)21-11(19)5-6-12(20)22-10(18)4-2-8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)/b6-5+.
What are the key properties of 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid?
4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid has a molecular weight of 316.22 g/mol, XLogP of -0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(3-carboxypropanoyloxy)-4-oxobut-2-enoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 87664161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).