ethyl 2-carbamoylhex-2-enoate

C9H15NO3 — CID 90691154

IUPACethyl 2-carbamoylhex-2-enoate
SMILESCCCC=C(C(N)=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-5-6-7(8(10)11)9(12)13-4-2/h6H,3-5H2,1-2H3,(H2,10,11)
InChIKeyGWWYVRREJMFRDI-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.76
Rot. Bonds5

About ethyl 2-carbamoylhex-2-enoate

ethyl 2-carbamoylhex-2-enoate (PubChem CID 90691154) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 2-carbamoylhex-2-enoate.

Molecular Properties

Compound Nameethyl 2-carbamoylhex-2-enoate
PubChem CID90691154
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 2-carbamoylhex-2-enoate
SMILESCCCC=C(C(N)=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-5-6-7(8(10)11)9(12)13-4-2/h6H,3-5H2,1-2H3,(H2,10,11)
InChIKeyGWWYVRREJMFRDI-UHFFFAOYSA-N
XLogP0.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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(Z)-2-aminohex-2-enamide
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(Z)-2-aminohex-2-enamide;hydrochloride
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acetylene;diethyl 2-ethylidenepropanedioate
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(1Z,3E)-2,4-dicarbamoyl-1,5-diethoxy-5-oxopenta-1,3-dien-1-olate
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diethyl 2-(2-ethoxyethylidene)propanedioate
CID 54239244
(Z)-2-ethoxyhex-2-enoate
CID 23622057
diethyl 2-(3-oxopropylidene)propanedioate
CID 24973386
diethyl 2-(ethylaminomethylidene)propanedioate
CID 13197984
ethyl (E)-2-azidohex-2-enoate
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2-methylhex-2-enamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoylhex-2-enoate?
The IUPAC name of ethyl 2-carbamoylhex-2-enoate (CID 90691154) is ethyl 2-carbamoylhex-2-enoate.
What is the SMILES notation for ethyl 2-carbamoylhex-2-enoate?
The canonical SMILES for ethyl 2-carbamoylhex-2-enoate is CCCC=C(C(N)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-carbamoylhex-2-enoate?
The InChIKey is GWWYVRREJMFRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-5-6-7(8(10)11)9(12)13-4-2/h6H,3-5H2,1-2H3,(H2,10,11).
What are the key properties of ethyl 2-carbamoylhex-2-enoate?
ethyl 2-carbamoylhex-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoylhex-2-enoate is sourced from PubChem (CID 90691154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).