(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid

C9H13NO6 — CID 118092145

IUPAC(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
SMILESCCO/C=C(\C(=O)O)C(=O)NC(=O)OCC
InChIInChI=1S/C9H13NO6/c1-3-15-5-6(8(12)13)7(11)10-9(14)16-4-2/h5H,3-4H2,1-2H3,(H,12,13)(H,10,11,14)/b6-5-
InChIKeyXOFYYNAYDLYARS-WAYWQWQTSA-N
MW231.20 g/mol
LogP0.26
Rot. Bonds5

About (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid

(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid (PubChem CID 118092145) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
PubChem CID118092145
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
SMILESCCO/C=C(\C(=O)O)C(=O)NC(=O)OCC
InChIInChI=1S/C9H13NO6/c1-3-15-5-6(8(12)13)7(11)10-9(14)16-4-2/h5H,3-4H2,1-2H3,(H,12,13)(H,10,11,14)/b6-5-
InChIKeyXOFYYNAYDLYARS-WAYWQWQTSA-N
XLogP0.26
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate
CID 5243970
ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
CID 3399368
2-(ethoxymethylidene)-3-oxopentanoic acid
CID 87879356
2-(ethoxycarbonylamino)prop-2-enoic acid;polane
CID 173396232
2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid
CID 150868880
(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
CID 70362979
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
ethyl N-hydroxycarbamate
CID 11510
N-ethoxycarbonylcarbamothioate
CID 19787554

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid (CID 118092145) is (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid is CCO/C=C(\C(=O)O)C(=O)NC(=O)OCC.
What is the InChIKey of (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid?
The InChIKey is XOFYYNAYDLYARS-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H13NO6/c1-3-15-5-6(8(12)13)7(11)10-9(14)16-4-2/h5H,3-4H2,1-2H3,(H,12,13)(H,10,11,14)/b6-5-.
What are the key properties of (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid?
(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid has a molecular weight of 231.20 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid is sourced from PubChem (CID 118092145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).