(E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one

C17H31NO3 — CID 139502820

IUPAC(E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one
SMILESCCN(C/C=C/C(=O)C(C)(C)C)C[C@@H]1OCC(C)O[C@@H]1C
InChIInChI=1S/C17H31NO3/c1-7-18(10-8-9-16(19)17(4,5)6)11-15-14(3)21-13(2)12-20-15/h8-9,13-15H,7,10-12H2,1-6H3/b9-8+/t13?,14-,15+/m1/s1
InChIKeyQQAVINIYZHUETN-KMSOEJEDSA-N
MW297.44 g/mol
LogP2.67
Rot. Bonds6

About (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one

(E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one (PubChem CID 139502820) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one
PubChem CID139502820
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one
SMILESCCN(C/C=C/C(=O)C(C)(C)C)C[C@@H]1OCC(C)O[C@@H]1C
InChIInChI=1S/C17H31NO3/c1-7-18(10-8-9-16(19)17(4,5)6)11-15-14(3)21-13(2)12-20-15/h8-9,13-15H,7,10-12H2,1-6H3/b9-8+/t13?,14-,15+/m1/s1
InChIKeyQQAVINIYZHUETN-KMSOEJEDSA-N
XLogP2.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-2,2-dimethyl-6-morpholin-4-ylhex-4-en-3-one
CID 122606427
(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2,2-dimethylhex-4-en-3-one
CID 131972871
(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one
CID 131978203
(E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one
CID 131978207
(E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one
CID 131978255
(E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one
CID 131978320
(E)-6-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-2,2-dimethylhex-4-en-3-one
CID 139497064
(2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139502929
(E)-2,2-dimethyl-6-[(2R)-2-methylmorpholin-4-yl]hept-4-en-3-one
CID 172576987
(E)-6-[(2R)-2-ethylmorpholin-4-yl]-2-methylhex-4-en-3-one
CID 174341281

Frequently Asked Questions

What is the IUPAC name of (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one?
The IUPAC name of (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one (CID 139502820) is (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one is CCN(C/C=C/C(=O)C(C)(C)C)C[C@@H]1OCC(C)O[C@@H]1C.
What is the InChIKey of (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one?
The InChIKey is QQAVINIYZHUETN-KMSOEJEDSA-N. The full InChI is InChI=1S/C17H31NO3/c1-7-18(10-8-9-16(19)17(4,5)6)11-15-14(3)21-13(2)12-20-15/h8-9,13-15H,7,10-12H2,1-6H3/b9-8+/t13?,14-,15+/m1/s1.
What are the key properties of (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one?
(E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one has a molecular weight of 297.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 139502820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).