(E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one

C13H23NO2 — CID 135217769

IUPAC(E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one
SMILESCCC(C)(C)C(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C13H23NO2/c1-4-13(2,3)12(15)6-5-7-14-8-10-16-11-9-14/h5-6H,4,7-11H2,1-3H3/b6-5+
InChIKeyBIBKKFUSFALDEA-AATRIKPKSA-N
MW225.33 g/mol
LogP1.88
Rot. Bonds5

About (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one

(E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one (PubChem CID 135217769) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one
PubChem CID135217769
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one
SMILESCCC(C)(C)C(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C13H23NO2/c1-4-13(2,3)12(15)6-5-7-14-8-10-16-11-9-14/h5-6H,4,7-11H2,1-3H3/b6-5+
InChIKeyBIBKKFUSFALDEA-AATRIKPKSA-N
XLogP1.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6-morpholin-4-ylhex-4-en-3-one
CID 14765507
(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
CID 14765509
2-Ethyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 21643426
(E)-6,6-dimethyl-1-morpholin-4-ylhept-2-en-1-one
CID 59204400
(E)-2,2-dimethyl-6-morpholin-4-ylhex-4-en-3-one
CID 122606427
(E)-2-methyl-6-[4-(2-propoxyethyl)piperazin-1-yl]hex-4-en-3-one
CID 124168910
(E)-3,3-dimethyl-6-morpholin-4-ylhept-4-en-2-one
CID 126501207
(E)-1-[2-methoxyethyl(methyl)amino]-5-methylhept-2-en-4-one
CID 129142750
(E)-5-ethyl-5-methyl-1-morpholin-4-yloct-2-en-4-one
CID 130219115
(E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one
CID 131978320
(E)-4-ethyl-4-methyl-1-morpholin-4-ylhex-2-en-1-one
CID 132146174
(E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one
CID 134579112

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one?
The IUPAC name of (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one (CID 135217769) is (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one.
What is the SMILES notation for (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one?
The canonical SMILES for (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one is CCC(C)(C)C(=O)/C=C/CN1CCOCC1.
What is the InChIKey of (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one?
The InChIKey is BIBKKFUSFALDEA-AATRIKPKSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-13(2,3)12(15)6-5-7-14-8-10-16-11-9-14/h5-6H,4,7-11H2,1-3H3/b6-5+.
What are the key properties of (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one?
(E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one has a molecular weight of 225.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one is sourced from PubChem (CID 135217769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).