3-(prop-2-enylamino)heptan-2-one

C10H19NO — CID 174652441

IUPAC3-(prop-2-enylamino)heptan-2-one
SMILESC=CCNC(CCCC)C(C)=O
InChIInChI=1S/C10H19NO/c1-4-6-7-10(9(3)12)11-8-5-2/h5,10-11H,2,4,6-8H2,1,3H3
InChIKeyUWVXYYMPQCTJSM-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.91
Rot. Bonds7

About 3-(prop-2-enylamino)heptan-2-one

3-(prop-2-enylamino)heptan-2-one (PubChem CID 174652441) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 3-(prop-2-enylamino)heptan-2-one.

Molecular Properties

Compound Name3-(prop-2-enylamino)heptan-2-one
PubChem CID174652441
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name3-(prop-2-enylamino)heptan-2-one
SMILESC=CCNC(CCCC)C(C)=O
InChIInChI=1S/C10H19NO/c1-4-6-7-10(9(3)12)11-8-5-2/h5,10-11H,2,4,6-8H2,1,3H3
InChIKeyUWVXYYMPQCTJSM-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 3-(prop-2-enylamino)heptan-2-one?
The IUPAC name of 3-(prop-2-enylamino)heptan-2-one (CID 174652441) is 3-(prop-2-enylamino)heptan-2-one.
What is the SMILES notation for 3-(prop-2-enylamino)heptan-2-one?
The canonical SMILES for 3-(prop-2-enylamino)heptan-2-one is C=CCNC(CCCC)C(C)=O.
What is the InChIKey of 3-(prop-2-enylamino)heptan-2-one?
The InChIKey is UWVXYYMPQCTJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-4-6-7-10(9(3)12)11-8-5-2/h5,10-11H,2,4,6-8H2,1,3H3.
What are the key properties of 3-(prop-2-enylamino)heptan-2-one?
3-(prop-2-enylamino)heptan-2-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 3-(prop-2-enylamino)heptan-2-one is sourced from PubChem (CID 174652441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).