3-(1,4-dioxin-2-yl)cyclododecan-1-one

C16H24O3 — CID 175204835

IUPAC3-(1,4-dioxin-2-yl)cyclododecan-1-one
SMILESO=C1CCCCCCCCCC(C2=COC=CO2)C1
InChIInChI=1S/C16H24O3/c17-15-9-7-5-3-1-2-4-6-8-14(12-15)16-13-18-10-11-19-16/h10-11,13-14H,1-9,12H2
InChIKeyJCFDBBXVROXPBY-UHFFFAOYSA-N
MW264.36 g/mol
LogP4.45
Rot. Bonds1

About 3-(1,4-dioxin-2-yl)cyclododecan-1-one

3-(1,4-dioxin-2-yl)cyclododecan-1-one (PubChem CID 175204835) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 3-(1,4-dioxin-2-yl)cyclododecan-1-one.

Molecular Properties

Compound Name3-(1,4-dioxin-2-yl)cyclododecan-1-one
PubChem CID175204835
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name3-(1,4-dioxin-2-yl)cyclododecan-1-one
SMILESO=C1CCCCCCCCCC(C2=COC=CO2)C1
InChIInChI=1S/C16H24O3/c17-15-9-7-5-3-1-2-4-6-8-14(12-15)16-13-18-10-11-19-16/h10-11,13-14H,1-9,12H2
InChIKeyJCFDBBXVROXPBY-UHFFFAOYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxin-2-yl)cyclododecan-1-one?
The IUPAC name of 3-(1,4-dioxin-2-yl)cyclododecan-1-one (CID 175204835) is 3-(1,4-dioxin-2-yl)cyclododecan-1-one.
What is the SMILES notation for 3-(1,4-dioxin-2-yl)cyclododecan-1-one?
The canonical SMILES for 3-(1,4-dioxin-2-yl)cyclododecan-1-one is O=C1CCCCCCCCCC(C2=COC=CO2)C1.
What is the InChIKey of 3-(1,4-dioxin-2-yl)cyclododecan-1-one?
The InChIKey is JCFDBBXVROXPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c17-15-9-7-5-3-1-2-4-6-8-14(12-15)16-13-18-10-11-19-16/h10-11,13-14H,1-9,12H2.
What are the key properties of 3-(1,4-dioxin-2-yl)cyclododecan-1-one?
3-(1,4-dioxin-2-yl)cyclododecan-1-one has a molecular weight of 264.36 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxin-2-yl)cyclododecan-1-one is sourced from PubChem (CID 175204835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).