(E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one

C13H23NO2 — CID 172577032

IUPAC(E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one
SMILESCC(C)C(=O)/C=C/C(C)N1CCO[C@H](C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)13(15)6-5-11(3)14-7-8-16-12(4)9-14/h5-6,10-12H,7-9H2,1-4H3/b6-5+/t11?,12-/m1/s1
InChIKeyBNQPANCGPSZRBS-VHUHSDRWSA-N
MW225.33 g/mol
LogP1.88
Rot. Bonds4

About (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one

(E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one (PubChem CID 172577032) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one.

Molecular Properties

Compound Name(E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one
PubChem CID172577032
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one
SMILESCC(C)C(=O)/C=C/C(C)N1CCO[C@H](C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)13(15)6-5-11(3)14-7-8-16-12(4)9-14/h5-6,10-12H,7-9H2,1-4H3/b6-5+/t11?,12-/m1/s1
InChIKeyBNQPANCGPSZRBS-VHUHSDRWSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one with MolForge

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Related Compounds

(E)-6-[4-[2-(2-fluoroethoxy)ethyl]piperazin-1-yl]-2-methylhex-4-en-3-one
CID 124168776
(E)-6-morpholin-4-ylhex-4-en-3-one
CID 14765507
(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
CID 14765509
(E)-6-[2-methoxyethyl(methyl)amino]-2-methylhex-4-en-3-one
CID 90209215
(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)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one
CID 135217769
(E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one
CID 137471074
(E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one
CID 137471081
(E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one
CID 137471183
(4E)-2-methyl-6-morpholin-4-ylhexa-1,4-dien-3-one
CID 142407007

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one?
The IUPAC name of (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one (CID 172577032) is (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one.
What is the SMILES notation for (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one?
The canonical SMILES for (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one is CC(C)C(=O)/C=C/C(C)N1CCO[C@H](C)C1.
What is the InChIKey of (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one?
The InChIKey is BNQPANCGPSZRBS-VHUHSDRWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)13(15)6-5-11(3)14-7-8-16-12(4)9-14/h5-6,10-12H,7-9H2,1-4H3/b6-5+/t11?,12-/m1/s1.
What are the key properties of (E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one?
(E)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-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)-2-methyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one is sourced from PubChem (CID 172577032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).