(E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one

C13H23NO2 — CID 126501207

IUPAC(E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one
SMILESCC(=O)C(C)(C)/C=C/C(C)N1CCOCC1
InChIInChI=1S/C13H23NO2/c1-11(14-7-9-16-10-8-14)5-6-13(3,4)12(2)15/h5-6,11H,7-10H2,1-4H3/b6-5+
InChIKeyYNEQHJMTECFRIH-AATRIKPKSA-N
MW225.33 g/mol
LogP1.88
Rot. Bonds4

About (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one

(E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one (PubChem CID 126501207) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one.

Molecular Properties

Compound Name(E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one
PubChem CID126501207
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one
SMILESCC(=O)C(C)(C)/C=C/C(C)N1CCOCC1
InChIInChI=1S/C13H23NO2/c1-11(14-7-9-16-10-8-14)5-6-13(3,4)12(2)15/h5-6,11H,7-10H2,1-4H3/b6-5+
InChIKeyYNEQHJMTECFRIH-AATRIKPKSA-N
XLogP1.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one?
The IUPAC name of (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one (CID 126501207) is (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one.
What is the SMILES notation for (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one?
The canonical SMILES for (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one is CC(=O)C(C)(C)/C=C/C(C)N1CCOCC1.
What is the InChIKey of (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one?
The InChIKey is YNEQHJMTECFRIH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(14-7-9-16-10-8-14)5-6-13(3,4)12(2)15/h5-6,11H,7-10H2,1-4H3/b6-5+.
What are the key properties of (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one?
(E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one has a molecular weight of 225.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one is sourced from PubChem (CID 126501207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).