1-(propan-2-ylamino)hept-6-en-3-one

C10H19NO — CID 116556386

IUPAC1-(propan-2-ylamino)hept-6-en-3-one
SMILESC=CCCC(=O)CCNC(C)C
InChIInChI=1S/C10H19NO/c1-4-5-6-10(12)7-8-11-9(2)3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyJSJCBOVJRVULMD-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.91
Rot. Bonds7

About 1-(propan-2-ylamino)hept-6-en-3-one

1-(propan-2-ylamino)hept-6-en-3-one (PubChem CID 116556386) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 1-(propan-2-ylamino)hept-6-en-3-one.

Molecular Properties

Compound Name1-(propan-2-ylamino)hept-6-en-3-one
PubChem CID116556386
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name1-(propan-2-ylamino)hept-6-en-3-one
SMILESC=CCCC(=O)CCNC(C)C
InChIInChI=1S/C10H19NO/c1-4-5-6-10(12)7-8-11-9(2)3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyJSJCBOVJRVULMD-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)hept-6-en-3-one?
The IUPAC name of 1-(propan-2-ylamino)hept-6-en-3-one (CID 116556386) is 1-(propan-2-ylamino)hept-6-en-3-one.
What is the SMILES notation for 1-(propan-2-ylamino)hept-6-en-3-one?
The canonical SMILES for 1-(propan-2-ylamino)hept-6-en-3-one is C=CCCC(=O)CCNC(C)C.
What is the InChIKey of 1-(propan-2-ylamino)hept-6-en-3-one?
The InChIKey is JSJCBOVJRVULMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-4-5-6-10(12)7-8-11-9(2)3/h4,9,11H,1,5-8H2,2-3H3.
What are the key properties of 1-(propan-2-ylamino)hept-6-en-3-one?
1-(propan-2-ylamino)hept-6-en-3-one has a molecular weight of 169.27 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)hept-6-en-3-one is sourced from PubChem (CID 116556386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).