1-(1,4-dioxan-2-yl)oct-7-en-1-one

C12H20O3 — CID 107011118

IUPAC1-(1,4-dioxan-2-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1COCCO1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-11(13)12-10-14-8-9-15-12/h2,12H,1,3-10H2
InChIKeyGJBCBOZCRFJTKK-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.11
Rot. Bonds7

About 1-(1,4-dioxan-2-yl)oct-7-en-1-one

1-(1,4-dioxan-2-yl)oct-7-en-1-one (PubChem CID 107011118) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)oct-7-en-1-one
PubChem CID107011118
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(1,4-dioxan-2-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1COCCO1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-11(13)12-10-14-8-9-15-12/h2,12H,1,3-10H2
InChIKeyGJBCBOZCRFJTKK-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 11159902
(2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 11389971
5-Pentyl-2-prop-2-enyloxolan-3-one
CID 135023370
5-But-3-enyl-2-prop-2-enyloxolan-3-one
CID 135042230
1-[3-(3,4-Dihydro-2h-pyran-2-yl)oxiran-2-yl]but-3-en-1-one
CID 139266882
2-Pent-4-enyloxolan-3-one
CID 145994577
3,6-Bis(hept-6-enyl)-1,4-dioxane-2,5-dione
CID 67006305
3,6-Bis(non-8-enyl)-1,4-dioxane-2,5-dione
CID 68791762
3-Hept-6-enyl-1,4-dioxane-2,5-dione
CID 69465598
1-[(2R)-oxan-2-yl]pent-4-en-1-one
CID 89049858
2-Cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone
CID 90769129
(2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one
CID 144744568

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)oct-7-en-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)oct-7-en-1-one (CID 107011118) is 1-(1,4-dioxan-2-yl)oct-7-en-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)oct-7-en-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)oct-7-en-1-one is C=CCCCCCC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)oct-7-en-1-one?
The InChIKey is GJBCBOZCRFJTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-7-11(13)12-10-14-8-9-15-12/h2,12H,1,3-10H2.
What are the key properties of 1-(1,4-dioxan-2-yl)oct-7-en-1-one?
1-(1,4-dioxan-2-yl)oct-7-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)oct-7-en-1-one is sourced from PubChem (CID 107011118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).