but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate

C10H13NO3 — CID 162716692

IUPACbut-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate
SMILESC=CCCOC(=O)C(=C)C(=C)C(N)=O
InChIInChI=1S/C10H13NO3/c1-4-5-6-14-10(13)8(3)7(2)9(11)12/h4H,1-3,5-6H2,(H2,11,12)
InChIKeyZSHHHZVURCZCNS-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.70
Rot. Bonds6

About but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate

but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate (PubChem CID 162716692) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate.

Molecular Properties

Compound Namebut-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate
PubChem CID162716692
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namebut-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate
SMILESC=CCCOC(=O)C(=C)C(=C)C(N)=O
InChIInChI=1S/C10H13NO3/c1-4-5-6-14-10(13)8(3)7(2)9(11)12/h4H,1-3,5-6H2,(H2,11,12)
InChIKeyZSHHHZVURCZCNS-UHFFFAOYSA-N
XLogP0.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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but-3-enyl hept-6-enoate
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bis(but-3-enyl) benzene-1,4-dicarboxylate
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but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295
ethyl 2-methylidenehex-5-enoate
CID 10855685
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CID 88775356

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate?
The IUPAC name of but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate (CID 162716692) is but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate.
What is the SMILES notation for but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate?
The canonical SMILES for but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate is C=CCCOC(=O)C(=C)C(=C)C(N)=O.
What is the InChIKey of but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate?
The InChIKey is ZSHHHZVURCZCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-5-6-14-10(13)8(3)7(2)9(11)12/h4H,1-3,5-6H2,(H2,11,12).
What are the key properties of but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate?
but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate has a molecular weight of 195.22 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate is sourced from PubChem (CID 162716692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).