cycloocten-1-yl(1,4-dioxan-2-yl)methanone

C13H20O3 — CID 106655930

IUPACcycloocten-1-yl(1,4-dioxan-2-yl)methanone
SMILESO=C(C1=CCCCCCC1)C1COCCO1
InChIInChI=1S/C13H20O3/c14-13(12-10-15-8-9-16-12)11-6-4-2-1-3-5-7-11/h6,12H,1-5,7-10H2
InChIKeyBOIRFWSYWMPUDO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.25
Rot. Bonds2

About cycloocten-1-yl(1,4-dioxan-2-yl)methanone

cycloocten-1-yl(1,4-dioxan-2-yl)methanone (PubChem CID 106655930) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is cycloocten-1-yl(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Namecycloocten-1-yl(1,4-dioxan-2-yl)methanone
PubChem CID106655930
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namecycloocten-1-yl(1,4-dioxan-2-yl)methanone
SMILESO=C(C1=CCCCCCC1)C1COCCO1
InChIInChI=1S/C13H20O3/c14-13(12-10-15-8-9-16-12)11-6-4-2-1-3-5-7-11/h6,12H,1-5,7-10H2
InChIKeyBOIRFWSYWMPUDO-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cycloocten-1-yl(1,4-dioxan-2-yl)methanone?
The IUPAC name of cycloocten-1-yl(1,4-dioxan-2-yl)methanone (CID 106655930) is cycloocten-1-yl(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for cycloocten-1-yl(1,4-dioxan-2-yl)methanone?
The canonical SMILES for cycloocten-1-yl(1,4-dioxan-2-yl)methanone is O=C(C1=CCCCCCC1)C1COCCO1.
What is the InChIKey of cycloocten-1-yl(1,4-dioxan-2-yl)methanone?
The InChIKey is BOIRFWSYWMPUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c14-13(12-10-15-8-9-16-12)11-6-4-2-1-3-5-7-11/h6,12H,1-5,7-10H2.
What are the key properties of cycloocten-1-yl(1,4-dioxan-2-yl)methanone?
cycloocten-1-yl(1,4-dioxan-2-yl)methanone has a molecular weight of 224.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocten-1-yl(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 106655930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).