5-methylidene-7-(propan-2-ylamino)heptan-2-one

C11H21NO — CID 166706370

IUPAC5-methylidene-7-(propan-2-ylamino)heptan-2-one
SMILESC=C(CCNC(C)C)CCC(C)=O
InChIInChI=1S/C11H21NO/c1-9(2)12-8-7-10(3)5-6-11(4)13/h9,12H,3,5-8H2,1-2,4H3
InChIKeyWITUGQKNIYRGGH-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.30
Rot. Bonds7

About 5-methylidene-7-(propan-2-ylamino)heptan-2-one

5-methylidene-7-(propan-2-ylamino)heptan-2-one (PubChem CID 166706370) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 5-methylidene-7-(propan-2-ylamino)heptan-2-one.

Molecular Properties

Compound Name5-methylidene-7-(propan-2-ylamino)heptan-2-one
PubChem CID166706370
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name5-methylidene-7-(propan-2-ylamino)heptan-2-one
SMILESC=C(CCNC(C)C)CCC(C)=O
InChIInChI=1S/C11H21NO/c1-9(2)12-8-7-10(3)5-6-11(4)13/h9,12H,3,5-8H2,1-2,4H3
InChIKeyWITUGQKNIYRGGH-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.30
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 5-methylidene-7-(propan-2-ylamino)heptan-2-one?
The IUPAC name of 5-methylidene-7-(propan-2-ylamino)heptan-2-one (CID 166706370) is 5-methylidene-7-(propan-2-ylamino)heptan-2-one.
What is the SMILES notation for 5-methylidene-7-(propan-2-ylamino)heptan-2-one?
The canonical SMILES for 5-methylidene-7-(propan-2-ylamino)heptan-2-one is C=C(CCNC(C)C)CCC(C)=O.
What is the InChIKey of 5-methylidene-7-(propan-2-ylamino)heptan-2-one?
The InChIKey is WITUGQKNIYRGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(2)12-8-7-10(3)5-6-11(4)13/h9,12H,3,5-8H2,1-2,4H3.
What are the key properties of 5-methylidene-7-(propan-2-ylamino)heptan-2-one?
5-methylidene-7-(propan-2-ylamino)heptan-2-one has a molecular weight of 183.29 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-7-(propan-2-ylamino)heptan-2-one is sourced from PubChem (CID 166706370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).