ethyl (2Z)-2-(dimethylaminomethylidene)butanoate

C9H17NO2 — CID 19389178

IUPACethyl (2Z)-2-(dimethylaminomethylidene)butanoate
SMILESCCOC(=O)/C(=C\N(C)C)CC
InChIInChI=1S/C9H17NO2/c1-5-8(7-10(3)4)9(11)12-6-2/h7H,5-6H2,1-4H3/b8-7-
InChIKeyNDXVKIASSUUJPD-FPLPWBNLSA-N
MW171.24 g/mol
LogP1.40
Rot. Bonds4

About ethyl (2Z)-2-(dimethylaminomethylidene)butanoate

ethyl (2Z)-2-(dimethylaminomethylidene)butanoate (PubChem CID 19389178) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (2Z)-2-(dimethylaminomethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(dimethylaminomethylidene)butanoate
PubChem CID19389178
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (2Z)-2-(dimethylaminomethylidene)butanoate
SMILESCCOC(=O)/C(=C\N(C)C)CC
InChIInChI=1S/C9H17NO2/c1-5-8(7-10(3)4)9(11)12-6-2/h7H,5-6H2,1-4H3/b8-7-
InChIKeyNDXVKIASSUUJPD-FPLPWBNLSA-N
XLogP1.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(dimethylaminomethylidene)butanoate?
The IUPAC name of ethyl (2Z)-2-(dimethylaminomethylidene)butanoate (CID 19389178) is ethyl (2Z)-2-(dimethylaminomethylidene)butanoate.
What is the SMILES notation for ethyl (2Z)-2-(dimethylaminomethylidene)butanoate?
The canonical SMILES for ethyl (2Z)-2-(dimethylaminomethylidene)butanoate is CCOC(=O)/C(=C\N(C)C)CC.
What is the InChIKey of ethyl (2Z)-2-(dimethylaminomethylidene)butanoate?
The InChIKey is NDXVKIASSUUJPD-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-8(7-10(3)4)9(11)12-6-2/h7H,5-6H2,1-4H3/b8-7-.
What are the key properties of ethyl (2Z)-2-(dimethylaminomethylidene)butanoate?
ethyl (2Z)-2-(dimethylaminomethylidene)butanoate has a molecular weight of 171.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(dimethylaminomethylidene)butanoate is sourced from PubChem (CID 19389178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).