(2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid

C10H10O11 — CID 87301058

IUPAC(2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid
SMILESO=C(O)C/C(=C/C(=O)OC(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C10H10O11/c11-4(12)1-3(8(15)16)2-5(13)21-7(10(19)20)6(14)9(17)18/h2,6-7,14H,1H2,(H,11,12)(H,15,16)(H,17,18)(H,19,20)/b3-2-
InChIKeyRKWSYNDOPMZPDE-IHWYPQMZSA-N
MW306.18 g/mol
LogP-2.09
Rot. Bonds8

About (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid

(2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid (PubChem CID 87301058) has the molecular formula C10H10O11 and a molecular weight of 306.18 g/mol. Its IUPAC name is (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid.

Molecular Properties

Compound Name(2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid
PubChem CID87301058
Molecular FormulaC10H10O11
Molecular Weight306.18 g/mol
Exact Mass306.02
IUPAC Name(2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid
SMILESO=C(O)C/C(=C/C(=O)OC(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C10H10O11/c11-4(12)1-3(8(15)16)2-5(13)21-7(10(19)20)6(14)9(17)18/h2,6-7,14H,1H2,(H,11,12)(H,15,16)(H,17,18)(H,19,20)/b3-2-
InChIKeyRKWSYNDOPMZPDE-IHWYPQMZSA-N
XLogP-2.09
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid?
The IUPAC name of (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid (CID 87301058) is (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid.
What is the SMILES notation for (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid?
The canonical SMILES for (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid is O=C(O)C/C(=C/C(=O)OC(C(=O)O)C(O)C(=O)O)C(=O)O.
What is the InChIKey of (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid?
The InChIKey is RKWSYNDOPMZPDE-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H10O11/c11-4(12)1-3(8(15)16)2-5(13)21-7(10(19)20)6(14)9(17)18/h2,6-7,14H,1H2,(H,11,12)(H,15,16)(H,17,18)(H,19,20)/b3-2-.
What are the key properties of (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid?
(2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid has a molecular weight of 306.18 g/mol, XLogP of -2.09, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethylidene]butanedioic acid is sourced from PubChem (CID 87301058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).