(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid

C9H13NO5 — CID 175545207

IUPAC(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
SMILESCOC(=O)/C(=C\N(C)C)C(=O)CC(=O)O
InChIInChI=1S/C9H13NO5/c1-10(2)5-6(9(14)15-3)7(11)4-8(12)13/h5H,4H2,1-3H3,(H,12,13)/b6-5-
InChIKeyFMAQNKKNXBZEOW-WAYWQWQTSA-N
MW215.20 g/mol
LogP-0.35
Rot. Bonds5

About (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid

(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid (PubChem CID 175545207) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
PubChem CID175545207
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
SMILESCOC(=O)/C(=C\N(C)C)C(=O)CC(=O)O
InChIInChI=1S/C9H13NO5/c1-10(2)5-6(9(14)15-3)7(11)4-8(12)13/h5H,4H2,1-3H3,(H,12,13)/b6-5-
InChIKeyFMAQNKKNXBZEOW-WAYWQWQTSA-N
XLogP-0.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid?
The IUPAC name of (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid (CID 175545207) is (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid.
What is the SMILES notation for (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid?
The canonical SMILES for (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid is COC(=O)/C(=C\N(C)C)C(=O)CC(=O)O.
What is the InChIKey of (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid?
The InChIKey is FMAQNKKNXBZEOW-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H13NO5/c1-10(2)5-6(9(14)15-3)7(11)4-8(12)13/h5H,4H2,1-3H3,(H,12,13)/b6-5-.
What are the key properties of (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid?
(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid has a molecular weight of 215.20 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid is sourced from PubChem (CID 175545207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).