methyl 4-(dipropylamino)-2-ethylbut-2-enoate

C13H25NO2 — CID 77100859

IUPACmethyl 4-(dipropylamino)-2-ethylbut-2-enoate
SMILESCCCN(CC=C(CC)C(=O)OC)CCC
InChIInChI=1S/C13H25NO2/c1-5-9-14(10-6-2)11-8-12(7-3)13(15)16-4/h8H,5-7,9-11H2,1-4H3
InChIKeyXOOAAVUAUDFKLM-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.62
Rot. Bonds8

About methyl 4-(dipropylamino)-2-ethylbut-2-enoate

methyl 4-(dipropylamino)-2-ethylbut-2-enoate (PubChem CID 77100859) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 4-(dipropylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(dipropylamino)-2-ethylbut-2-enoate
PubChem CID77100859
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 4-(dipropylamino)-2-ethylbut-2-enoate
SMILESCCCN(CC=C(CC)C(=O)OC)CCC
InChIInChI=1S/C13H25NO2/c1-5-9-14(10-6-2)11-8-12(7-3)13(15)16-4/h8H,5-7,9-11H2,1-4H3
InChIKeyXOOAAVUAUDFKLM-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.62
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 methyl 4-(dipropylamino)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(dipropylamino)-2-ethylbut-2-enoate (CID 77100859) is methyl 4-(dipropylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(dipropylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(dipropylamino)-2-ethylbut-2-enoate is CCCN(CC=C(CC)C(=O)OC)CCC.
What is the InChIKey of methyl 4-(dipropylamino)-2-ethylbut-2-enoate?
The InChIKey is XOOAAVUAUDFKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-9-14(10-6-2)11-8-12(7-3)13(15)16-4/h8H,5-7,9-11H2,1-4H3.
What are the key properties of methyl 4-(dipropylamino)-2-ethylbut-2-enoate?
methyl 4-(dipropylamino)-2-ethylbut-2-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dipropylamino)-2-ethylbut-2-enoate is sourced from PubChem (CID 77100859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).