2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid

C14H14O9 — CID 23616660

IUPAC2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid
SMILESC=CCOC(=O)C(=COC=C(C(=O)O)C(=O)O)C(=O)OCC=C
InChIInChI=1S/C14H14O9/c1-3-5-22-13(19)10(14(20)23-6-4-2)8-21-7-9(11(15)16)12(17)18/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18)
InChIKeyCADLMYOZFKCCAP-UHFFFAOYSA-N
MW326.26 g/mol
LogP0.40
Rot. Bonds10

About 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid

2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid (PubChem CID 23616660) has the molecular formula C14H14O9 and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid
PubChem CID23616660
Molecular FormulaC14H14O9
Molecular Weight326.26 g/mol
Exact Mass326.06
IUPAC Name2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid
SMILESC=CCOC(=O)C(=COC=C(C(=O)O)C(=O)O)C(=O)OCC=C
InChIInChI=1S/C14H14O9/c1-3-5-22-13(19)10(14(20)23-6-4-2)8-21-7-9(11(15)16)12(17)18/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18)
InChIKeyCADLMYOZFKCCAP-UHFFFAOYSA-N
XLogP0.40
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
CID 67788544
2-oxo-2-prop-2-enoxyacetate
CID 18533281
prop-2-enyl 2-aminopenta-2,4-dienoate
CID 173160636
tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
CID 173131012
bis(prop-2-enyl) (Z)-2-hydroxybut-2-enedioate
CID 134117431
2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate
CID 173460089
carbamic acid;prop-2-enyl carbamate
CID 87466810
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate
CID 173431972
2-prop-2-enoxybut-2-enoic acid
CID 74409051
prop-2-enyl 2-methylidenebutanoate
CID 12684713
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid?
The IUPAC name of 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid (CID 23616660) is 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid?
The canonical SMILES for 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid is C=CCOC(=O)C(=COC=C(C(=O)O)C(=O)O)C(=O)OCC=C.
What is the InChIKey of 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid?
The InChIKey is CADLMYOZFKCCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O9/c1-3-5-22-13(19)10(14(20)23-6-4-2)8-21-7-9(11(15)16)12(17)18/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid?
2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid has a molecular weight of 326.26 g/mol, XLogP of 0.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid is sourced from PubChem (CID 23616660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).