1-(1,3-dioxan-2-yl)non-6-en-3-one

C13H22O3 — CID 53427578

IUPAC1-(1,3-dioxan-2-yl)non-6-en-3-one
SMILESCCC=CCCC(=O)CCC1OCCCO1
InChIInChI=1S/C13H22O3/c1-2-3-4-5-7-12(14)8-9-13-15-10-6-11-16-13/h3-4,13H,2,5-11H2,1H3
InChIKeyWDDXOWKFBRTFGR-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds7

About 1-(1,3-dioxan-2-yl)non-6-en-3-one

1-(1,3-dioxan-2-yl)non-6-en-3-one (PubChem CID 53427578) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(1,3-dioxan-2-yl)non-6-en-3-one.

Molecular Properties

Compound Name1-(1,3-dioxan-2-yl)non-6-en-3-one
PubChem CID53427578
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(1,3-dioxan-2-yl)non-6-en-3-one
SMILESCCC=CCCC(=O)CCC1OCCCO1
InChIInChI=1S/C13H22O3/c1-2-3-4-5-7-12(14)8-9-13-15-10-6-11-16-13/h3-4,13H,2,5-11H2,1H3
InChIKeyWDDXOWKFBRTFGR-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(1,3-dioxolan-2-yl)non-6-en-3-one
CID 131857971
(Z)-1-(1,3-Dioxan-2-yl)non-6-en-3-one
CID 20846346
(E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hept-5-en-2-one
CID 21590991
(Z)-10-(1,3-dioxan-2-yl)dec-4-enal
CID 90384045
9-(Oxan-2-yloxy)non-2-en-4-one
CID 141358753
10-(1,3-Dioxan-2-yl)dec-4-enal
CID 173549259
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one
CID 10585345
8-(1,3-Dioxan-2-yl)oct-1-en-4-one
CID 10878473
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one
CID 10977192
(E)-1-(1,3-dioxan-2-yl)non-6-en-3-one
CID 11970647
1,1-Dimethoxy-8-methyl-7-nonen-4-one
CID 13308241
(Z)-1-([1,3]dioxolan-2-yl)-dec-6-en-3-one
CID 24977179

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-2-yl)non-6-en-3-one?
The IUPAC name of 1-(1,3-dioxan-2-yl)non-6-en-3-one (CID 53427578) is 1-(1,3-dioxan-2-yl)non-6-en-3-one.
What is the SMILES notation for 1-(1,3-dioxan-2-yl)non-6-en-3-one?
The canonical SMILES for 1-(1,3-dioxan-2-yl)non-6-en-3-one is CCC=CCCC(=O)CCC1OCCCO1.
What is the InChIKey of 1-(1,3-dioxan-2-yl)non-6-en-3-one?
The InChIKey is WDDXOWKFBRTFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-3-4-5-7-12(14)8-9-13-15-10-6-11-16-13/h3-4,13H,2,5-11H2,1H3.
What are the key properties of 1-(1,3-dioxan-2-yl)non-6-en-3-one?
1-(1,3-dioxan-2-yl)non-6-en-3-one has a molecular weight of 226.32 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-2-yl)non-6-en-3-one is sourced from PubChem (CID 53427578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).