1,3-dioxacyclotetradecan-2-one

C12H22O3 — CID 22011560

IUPAC1,3-dioxacyclotetradecan-2-one
SMILESO=C1OCCCCCCCCCCCO1
InChIInChI=1S/C12H22O3/c13-12-14-10-8-6-4-2-1-3-5-7-9-11-15-12/h1-11H2
InChIKeyITUFDAIFXUJKGB-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.66
Rot. Bonds

About 1,3-dioxacyclotetradecan-2-one

1,3-dioxacyclotetradecan-2-one (PubChem CID 22011560) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1,3-dioxacyclotetradecan-2-one.

Molecular Properties

Compound Name1,3-dioxacyclotetradecan-2-one
PubChem CID22011560
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1,3-dioxacyclotetradecan-2-one
SMILESO=C1OCCCCCCCCCCCO1
InChIInChI=1S/C12H22O3/c13-12-14-10-8-6-4-2-1-3-5-7-9-11-15-12/h1-11H2
InChIKeyITUFDAIFXUJKGB-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxacyclotetradecan-2-one?
The IUPAC name of 1,3-dioxacyclotetradecan-2-one (CID 22011560) is 1,3-dioxacyclotetradecan-2-one.
What is the SMILES notation for 1,3-dioxacyclotetradecan-2-one?
The canonical SMILES for 1,3-dioxacyclotetradecan-2-one is O=C1OCCCCCCCCCCCO1.
What is the InChIKey of 1,3-dioxacyclotetradecan-2-one?
The InChIKey is ITUFDAIFXUJKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c13-12-14-10-8-6-4-2-1-3-5-7-9-11-15-12/h1-11H2.
What are the key properties of 1,3-dioxacyclotetradecan-2-one?
1,3-dioxacyclotetradecan-2-one has a molecular weight of 214.30 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxacyclotetradecan-2-one is sourced from PubChem (CID 22011560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).