ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride

C9H18ClNO2 — CID 146155858

IUPACethyl 2-(dimethylamino)pent-4-enoate;hydrochloride
SMILESC=CCC(C(=O)OCC)N(C)C.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-5-7-8(10(3)4)9(11)12-6-2;/h5,8H,1,6-7H2,2-4H3;1H
InChIKeyWNAOPIDXLXOPRS-UHFFFAOYSA-N
MW207.70 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride

ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride (PubChem CID 146155858) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(dimethylamino)pent-4-enoate;hydrochloride
PubChem CID146155858
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nameethyl 2-(dimethylamino)pent-4-enoate;hydrochloride
SMILESC=CCC(C(=O)OCC)N(C)C.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-5-7-8(10(3)4)9(11)12-6-2;/h5,8H,1,6-7H2,2-4H3;1H
InChIKeyWNAOPIDXLXOPRS-UHFFFAOYSA-N
XLogP1.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride?
The IUPAC name of ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride (CID 146155858) is ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride.
What is the SMILES notation for ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride?
The canonical SMILES for ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride is C=CCC(C(=O)OCC)N(C)C.Cl.
What is the InChIKey of ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride?
The InChIKey is WNAOPIDXLXOPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-5-7-8(10(3)4)9(11)12-6-2;/h5,8H,1,6-7H2,2-4H3;1H.
What are the key properties of ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride?
ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylamino)pent-4-enoate;hydrochloride is sourced from PubChem (CID 146155858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).