2-methyl-5-(propan-2-ylamino)pent-1-en-3-one

C9H17NO — CID 116556423

IUPAC2-methyl-5-(propan-2-ylamino)pent-1-en-3-one
SMILESC=C(C)C(=O)CCNC(C)C
InChIInChI=1S/C9H17NO/c1-7(2)9(11)5-6-10-8(3)4/h8,10H,1,5-6H2,2-4H3
InChIKeyCNPKXJDWBPUKBL-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.52
Rot. Bonds5

About 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one

2-methyl-5-(propan-2-ylamino)pent-1-en-3-one (PubChem CID 116556423) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(propan-2-ylamino)pent-1-en-3-one
PubChem CID116556423
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-methyl-5-(propan-2-ylamino)pent-1-en-3-one
SMILESC=C(C)C(=O)CCNC(C)C
InChIInChI=1S/C9H17NO/c1-7(2)9(11)5-6-10-8(3)4/h8,10H,1,5-6H2,2-4H3
InChIKeyCNPKXJDWBPUKBL-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.52
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one?
The IUPAC name of 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one (CID 116556423) is 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one is C=C(C)C(=O)CCNC(C)C.
What is the InChIKey of 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one?
The InChIKey is CNPKXJDWBPUKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-7(2)9(11)5-6-10-8(3)4/h8,10H,1,5-6H2,2-4H3.
What are the key properties of 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one?
2-methyl-5-(propan-2-ylamino)pent-1-en-3-one has a molecular weight of 155.24 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(propan-2-ylamino)pent-1-en-3-one is sourced from PubChem (CID 116556423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).