ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate

C9H17NO3 — CID 5364113

IUPACethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate
SMILESCCOC(=O)/C=C(\OCC)N(C)C
InChIInChI=1S/C9H17NO3/c1-5-12-8(10(3)4)7-9(11)13-6-2/h7H,5-6H2,1-4H3/b8-7-
InChIKeyXGOQBAXNDFHTPR-FPLPWBNLSA-N
MW187.24 g/mol
LogP0.99
Rot. Bonds5

About ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate

ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate (PubChem CID 5364113) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate
PubChem CID5364113
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate
SMILESCCOC(=O)/C=C(\OCC)N(C)C
InChIInChI=1S/C9H17NO3/c1-5-12-8(10(3)4)7-9(11)13-6-2/h7H,5-6H2,1-4H3/b8-7-
InChIKeyXGOQBAXNDFHTPR-FPLPWBNLSA-N
XLogP0.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione
CID 134921708
ethyl 3-hydroxybut-2-enoate
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ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
ethyl 3-pentyloct-2-enoate
CID 13147032
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
ethyl (Z)-3-(diethylcarbamoyloxy)but-2-enoate
CID 102313670
potassium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698904
ethyl (Z)-3-carbamoylhex-2-enoate
CID 139808766
lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698905
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate (CID 5364113) is ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate is CCOC(=O)/C=C(\OCC)N(C)C.
What is the InChIKey of ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate?
The InChIKey is XGOQBAXNDFHTPR-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-12-8(10(3)4)7-9(11)13-6-2/h7H,5-6H2,1-4H3/b8-7-.
What are the key properties of ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate?
ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate has a molecular weight of 187.24 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate is sourced from PubChem (CID 5364113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).