1,4-dioxacycloheptadecan-2-one

C15H28O3 — CID 18520727

IUPAC1,4-dioxacycloheptadecan-2-one
SMILESO=C1COCCCCCCCCCCCCCO1
InChIInChI=1S/C15H28O3/c16-15-14-17-12-10-8-6-4-2-1-3-5-7-9-11-13-18-15/h1-14H2
InChIKeyFBHIBEWIDZKCFC-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.85
Rot. Bonds

About 1,4-dioxacycloheptadecan-2-one

1,4-dioxacycloheptadecan-2-one (PubChem CID 18520727) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1,4-dioxacycloheptadecan-2-one.

Molecular Properties

Compound Name1,4-dioxacycloheptadecan-2-one
PubChem CID18520727
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name1,4-dioxacycloheptadecan-2-one
SMILESO=C1COCCCCCCCCCCCCCO1
InChIInChI=1S/C15H28O3/c16-15-14-17-12-10-8-6-4-2-1-3-5-7-9-11-13-18-15/h1-14H2
InChIKeyFBHIBEWIDZKCFC-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxacycloheptadecan-2-one?
The IUPAC name of 1,4-dioxacycloheptadecan-2-one (CID 18520727) is 1,4-dioxacycloheptadecan-2-one.
What is the SMILES notation for 1,4-dioxacycloheptadecan-2-one?
The canonical SMILES for 1,4-dioxacycloheptadecan-2-one is O=C1COCCCCCCCCCCCCCO1.
What is the InChIKey of 1,4-dioxacycloheptadecan-2-one?
The InChIKey is FBHIBEWIDZKCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c16-15-14-17-12-10-8-6-4-2-1-3-5-7-9-11-13-18-15/h1-14H2.
What are the key properties of 1,4-dioxacycloheptadecan-2-one?
1,4-dioxacycloheptadecan-2-one has a molecular weight of 256.39 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxacycloheptadecan-2-one is sourced from PubChem (CID 18520727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).