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

C8H15NO — CID 116556422

IUPAC5-(propan-2-ylamino)pent-1-en-3-one
SMILESC=CC(=O)CCNC(C)C
InChIInChI=1S/C8H15NO/c1-4-8(10)5-6-9-7(2)3/h4,7,9H,1,5-6H2,2-3H3
InChIKeyVWTBSUNAXKHPNX-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.13
Rot. Bonds5

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

5-(propan-2-ylamino)pent-1-en-3-one (PubChem CID 116556422) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 5-(propan-2-ylamino)pent-1-en-3-one.

Molecular Properties

Compound Name5-(propan-2-ylamino)pent-1-en-3-one
PubChem CID116556422
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name5-(propan-2-ylamino)pent-1-en-3-one
SMILESC=CC(=O)CCNC(C)C
InChIInChI=1S/C8H15NO/c1-4-8(10)5-6-9-7(2)3/h4,7,9H,1,5-6H2,2-3H3
InChIKeyVWTBSUNAXKHPNX-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.13
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 5-(propan-2-ylamino)pent-1-en-3-one?
The IUPAC name of 5-(propan-2-ylamino)pent-1-en-3-one (CID 116556422) is 5-(propan-2-ylamino)pent-1-en-3-one.
What is the SMILES notation for 5-(propan-2-ylamino)pent-1-en-3-one?
The canonical SMILES for 5-(propan-2-ylamino)pent-1-en-3-one is C=CC(=O)CCNC(C)C.
What is the InChIKey of 5-(propan-2-ylamino)pent-1-en-3-one?
The InChIKey is VWTBSUNAXKHPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-8(10)5-6-9-7(2)3/h4,7,9H,1,5-6H2,2-3H3.
What are the key properties of 5-(propan-2-ylamino)pent-1-en-3-one?
5-(propan-2-ylamino)pent-1-en-3-one has a molecular weight of 141.21 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylamino)pent-1-en-3-one is sourced from PubChem (CID 116556422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).