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

C10H17NO — CID 129090681

IUPAC(E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one
SMILESCC(=O)/C(C)=C/N=C(\C)C(C)C
InChIInChI=1S/C10H17NO/c1-7(2)9(4)11-6-8(3)10(5)12/h6-7H,1-5H3/b8-6+,11-9+
InChIKeyZQRDCPAYQMGRNC-ZOIFJEAISA-N
MW167.25 g/mol
LogP2.60
Rot. Bonds3

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

(E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one (PubChem CID 129090681) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one
PubChem CID129090681
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one
SMILESCC(=O)/C(C)=C/N=C(\C)C(C)C
InChIInChI=1S/C10H17NO/c1-7(2)9(4)11-6-8(3)10(5)12/h6-7H,1-5H3/b8-6+,11-9+
InChIKeyZQRDCPAYQMGRNC-ZOIFJEAISA-N
XLogP2.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.60
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-(3-methylbutan-2-ylideneamino)but-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one (CID 129090681) is (E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one is CC(=O)/C(C)=C/N=C(\C)C(C)C.
What is the InChIKey of (E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one?
The InChIKey is ZQRDCPAYQMGRNC-ZOIFJEAISA-N. The full InChI is InChI=1S/C10H17NO/c1-7(2)9(4)11-6-8(3)10(5)12/h6-7H,1-5H3/b8-6+,11-9+.
What are the key properties of (E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one?
(E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one has a molecular weight of 167.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(3-methylbutan-2-ylideneamino)but-3-en-2-one is sourced from PubChem (CID 129090681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).