1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one

C8H15NO — CID 87614986

IUPAC1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CN(C)CC
InChIInChI=1S/C8H15NO/c1-5-9(4)6-8(10)7(2)3/h2,5-6H2,1,3-4H3
InChIKeyHJZDKAQHWWFVCQ-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.08
Rot. Bonds4

About 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one

1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one (PubChem CID 87614986) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one
PubChem CID87614986
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CN(C)CC
InChIInChI=1S/C8H15NO/c1-5-9(4)6-8(10)7(2)3/h2,5-6H2,1,3-4H3
InChIKeyHJZDKAQHWWFVCQ-UHFFFAOYSA-N
XLogP1.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one (CID 87614986) is 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one is C=C(C)C(=O)CN(C)CC.
What is the InChIKey of 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one?
The InChIKey is HJZDKAQHWWFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-5-9(4)6-8(10)7(2)3/h2,5-6H2,1,3-4H3.
What are the key properties of 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one?
1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(methyl)amino]-3-methylbut-3-en-2-one is sourced from PubChem (CID 87614986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).