(E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one

C17H31NO3 — CID 131978320

IUPAC(E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one
SMILESCCN(C/C=C/C(=O)C(C)(C)CC)C[C@@H]1OCCO[C@@H]1C
InChIInChI=1S/C17H31NO3/c1-6-17(4,5)16(19)9-8-10-18(7-2)13-15-14(3)20-11-12-21-15/h8-9,14-15H,6-7,10-13H2,1-5H3/b9-8+/t14-,15+/m1/s1
InChIKeyGXKDXVHLMMRSEB-PQAPVRDISA-N
MW297.44 g/mol
LogP2.67
Rot. Bonds8

About (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one

(E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one (PubChem CID 131978320) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one
PubChem CID131978320
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one
SMILESCCN(C/C=C/C(=O)C(C)(C)CC)C[C@@H]1OCCO[C@@H]1C
InChIInChI=1S/C17H31NO3/c1-6-17(4,5)16(19)9-8-10-18(7-2)13-15-14(3)20-11-12-21-15/h8-9,14-15H,6-7,10-13H2,1-5H3/b9-8+/t14-,15+/m1/s1
InChIKeyGXKDXVHLMMRSEB-PQAPVRDISA-N
XLogP2.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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'}

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Related Compounds

(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)-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)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one
CID 135217769
(E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one
CID 139496818
(E)-6-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-2,2-dimethylhex-4-en-3-one
CID 139497064
(E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one
CID 139502820
5,5-Dimethyl-4-morpholin-4-ylcyclopent-2-en-1-one
CID 85968434

Frequently Asked Questions

What is the IUPAC name of (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one?
The IUPAC name of (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one (CID 131978320) is (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one.
What is the SMILES notation for (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one?
The canonical SMILES for (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one is CCN(C/C=C/C(=O)C(C)(C)CC)C[C@@H]1OCCO[C@@H]1C.
What is the InChIKey of (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one?
The InChIKey is GXKDXVHLMMRSEB-PQAPVRDISA-N. The full InChI is InChI=1S/C17H31NO3/c1-6-17(4,5)16(19)9-8-10-18(7-2)13-15-14(3)20-11-12-21-15/h8-9,14-15H,6-7,10-13H2,1-5H3/b9-8+/t14-,15+/m1/s1.
What are the key properties of (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one?
(E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one has a molecular weight of 297.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one is sourced from PubChem (CID 131978320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).