(E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one

C8H13NO — CID 142023043

IUPAC(E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one
SMILESCC(=O)/C(C)=C/N=C(C)C
InChIInChI=1S/C8H13NO/c1-6(2)9-5-7(3)8(4)10/h5H,1-4H3/b7-5+
InChIKeyMWXHQCJYKIEHPI-FNORWQNLSA-N
MW139.20 g/mol
LogP1.96
Rot. Bonds2

About (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one

(E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one (PubChem CID 142023043) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one
PubChem CID142023043
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one
SMILESCC(=O)/C(C)=C/N=C(C)C
InChIInChI=1S/C8H13NO/c1-6(2)9-5-7(3)8(4)10/h5H,1-4H3/b7-5+
InChIKeyMWXHQCJYKIEHPI-FNORWQNLSA-N
XLogP1.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one (CID 142023043) is (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one is CC(=O)/C(C)=C/N=C(C)C.
What is the InChIKey of (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one?
The InChIKey is MWXHQCJYKIEHPI-FNORWQNLSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)9-5-7(3)8(4)10/h5H,1-4H3/b7-5+.
What are the key properties of (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one?
(E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one is sourced from PubChem (CID 142023043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).