8-(1,3-dioxan-2-yl)oct-1-en-4-one

C12H20O3 — CID 10878473

IUPAC8-(1,3-dioxan-2-yl)oct-1-en-4-one
SMILESC=CCC(=O)CCCCC1OCCCO1
InChIInChI=1S/C12H20O3/c1-2-6-11(13)7-3-4-8-12-14-9-5-10-15-12/h2,12H,1,3-10H2
InChIKeyGOAKCOURCKYONB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

About 8-(1,3-dioxan-2-yl)oct-1-en-4-one

8-(1,3-dioxan-2-yl)oct-1-en-4-one (PubChem CID 10878473) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 8-(1,3-dioxan-2-yl)oct-1-en-4-one.

Molecular Properties

Compound Name8-(1,3-dioxan-2-yl)oct-1-en-4-one
PubChem CID10878473
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name8-(1,3-dioxan-2-yl)oct-1-en-4-one
SMILESC=CCC(=O)CCCCC1OCCCO1
InChIInChI=1S/C12H20O3/c1-2-6-11(13)7-3-4-8-12-14-9-5-10-15-12/h2,12H,1,3-10H2
InChIKeyGOAKCOURCKYONB-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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'}

Analyze 8-(1,3-dioxan-2-yl)oct-1-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R)-10-(oxan-2-yloxy)dodec-1-en-6-one
CID 10468996
(Z)-1-(1,3-Dioxan-2-yl)non-6-en-3-one
CID 20846346
2,2-Dimethyl-4-pent-4-enyl-1,3-dioxan-5-one
CID 10750474
(E)-1-(1,3-dioxan-2-yl)non-6-en-3-one
CID 11970647
(4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one
CID 15350447
1-[(4S,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-one
CID 44127017
1-(1,3-Dioxan-2-yl)non-6-en-3-one
CID 53427578
1,1-Diethoxynon-8-en-2-one
CID 103917650
1,1-Diethoxyoct-7-en-2-one
CID 165359041

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-dioxan-2-yl)oct-1-en-4-one?
The IUPAC name of 8-(1,3-dioxan-2-yl)oct-1-en-4-one (CID 10878473) is 8-(1,3-dioxan-2-yl)oct-1-en-4-one.
What is the SMILES notation for 8-(1,3-dioxan-2-yl)oct-1-en-4-one?
The canonical SMILES for 8-(1,3-dioxan-2-yl)oct-1-en-4-one is C=CCC(=O)CCCCC1OCCCO1.
What is the InChIKey of 8-(1,3-dioxan-2-yl)oct-1-en-4-one?
The InChIKey is GOAKCOURCKYONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-6-11(13)7-3-4-8-12-14-9-5-10-15-12/h2,12H,1,3-10H2.
What are the key properties of 8-(1,3-dioxan-2-yl)oct-1-en-4-one?
8-(1,3-dioxan-2-yl)oct-1-en-4-one has a molecular weight of 212.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dioxan-2-yl)oct-1-en-4-one is sourced from PubChem (CID 10878473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).