(E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one

C13H22O3 — CID 10977192

IUPAC(E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one
SMILESC/C=C/CCC(=O)C[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-7-11(14)10-12-8-9-15-13(2,3)16-12/h4-5,12H,6-10H2,1-3H3/b5-4+/t12-/m1/s1
InChIKeyGKRJPSUZBYEUMK-ZYOFXKKJSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds5

About (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one

(E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one (PubChem CID 10977192) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one.

Molecular Properties

Compound Name(E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one
PubChem CID10977192
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one
SMILESC/C=C/CCC(=O)C[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-7-11(14)10-12-8-9-15-13(2,3)16-12/h4-5,12H,6-10H2,1-3H3/b5-4+/t12-/m1/s1
InChIKeyGKRJPSUZBYEUMK-ZYOFXKKJSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one with MolForge

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Related Compounds

Streptenol I
CID 132967420
(4S)-4-(2-methyl-3-oxo-hept-6-en-2-yl)-2,2-dimethyl-[1,3]dioxane
CID 10171428
(Z)-1-(1,3-Dioxan-2-yl)non-6-en-3-one
CID 20846346
(3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one
CID 10900256
(2R)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one
CID 11769467
(E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hept-5-en-2-one
CID 21590991
2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one
CID 21726471
2-[(E)-pent-3-enyl]oxan-4-one
CID 20569315
2-Pent-3-enyloxan-4-one
CID 53645311
1-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-2-one
CID 57901950
2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methyloct-6-en-3-one
CID 69989954
(E)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyloct-6-en-3-one
CID 69991008

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one?
The IUPAC name of (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one (CID 10977192) is (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one.
What is the SMILES notation for (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one?
The canonical SMILES for (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one is C/C=C/CCC(=O)C[C@H]1CCOC(C)(C)O1.
What is the InChIKey of (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one?
The InChIKey is GKRJPSUZBYEUMK-ZYOFXKKJSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-7-11(14)10-12-8-9-15-13(2,3)16-12/h4-5,12H,6-10H2,1-3H3/b5-4+/t12-/m1/s1.
What are the key properties of (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one?
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one is sourced from PubChem (CID 10977192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).