1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen

C11H25NO3 — CID 168904034

IUPAC1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen
SMILESC=C(C)C(=O)COCCOCCN.CC.[H][H]
InChIInChI=1S/C9H17NO3.C2H6.H2/c1-8(2)9(11)7-13-6-5-12-4-3-10;1-2;/h1,3-7,10H2,2H3;1-2H3;1H
InChIKeyZUPVANMNQOLHAQ-UHFFFAOYSA-N
MW219.32 g/mol
LogP1.40
Rot. Bonds8

About 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen

1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen (PubChem CID 168904034) has the molecular formula C11H25NO3 and a molecular weight of 219.32 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen
PubChem CID168904034
Molecular FormulaC11H25NO3
Molecular Weight219.32 g/mol
Exact Mass219.18
IUPAC Name1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen
SMILESC=C(C)C(=O)COCCOCCN.CC.[H][H]
InChIInChI=1S/C9H17NO3.C2H6.H2/c1-8(2)9(11)7-13-6-5-12-4-3-10;1-2;/h1,3-7,10H2,2H3;1-2H3;1H
InChIKeyZUPVANMNQOLHAQ-UHFFFAOYSA-N
XLogP1.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen?
The IUPAC name of 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen (CID 168904034) is 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen.
What is the SMILES notation for 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen?
The canonical SMILES for 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen is C=C(C)C(=O)COCCOCCN.CC.[H][H].
What is the InChIKey of 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen?
The InChIKey is ZUPVANMNQOLHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C2H6.H2/c1-8(2)9(11)7-13-6-5-12-4-3-10;1-2;/h1,3-7,10H2,2H3;1-2H3;1H.
What are the key properties of 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen?
1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen has a molecular weight of 219.32 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one;ethane;molecular hydrogen is sourced from PubChem (CID 168904034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).