2-methyl-4-(propan-2-ylamino)hex-4-en-3-one

C10H19NO — CID 76620430

IUPAC2-methyl-4-(propan-2-ylamino)hex-4-en-3-one
SMILESCC=C(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C10H19NO/c1-6-9(11-8(4)5)10(12)7(2)3/h6-8,11H,1-5H3
InChIKeyWBNCJVPHPBIRKM-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.11
Rot. Bonds4

About 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one

2-methyl-4-(propan-2-ylamino)hex-4-en-3-one (PubChem CID 76620430) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one.

Molecular Properties

Compound Name2-methyl-4-(propan-2-ylamino)hex-4-en-3-one
PubChem CID76620430
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name2-methyl-4-(propan-2-ylamino)hex-4-en-3-one
SMILESCC=C(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C10H19NO/c1-6-9(11-8(4)5)10(12)7(2)3/h6-8,11H,1-5H3
InChIKeyWBNCJVPHPBIRKM-UHFFFAOYSA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
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 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one?
The IUPAC name of 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one (CID 76620430) is 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one.
What is the SMILES notation for 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one?
The canonical SMILES for 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one is CC=C(NC(C)C)C(=O)C(C)C.
What is the InChIKey of 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one?
The InChIKey is WBNCJVPHPBIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-6-9(11-8(4)5)10(12)7(2)3/h6-8,11H,1-5H3.
What are the key properties of 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one?
2-methyl-4-(propan-2-ylamino)hex-4-en-3-one has a molecular weight of 169.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(propan-2-ylamino)hex-4-en-3-one is sourced from PubChem (CID 76620430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).