1-(5-propyl-1,3-dioxan-5-yl)ethanone

C9H16O3 — CID 23584324

IUPAC1-(5-propyl-1,3-dioxan-5-yl)ethanone
SMILESCCCC1(C(C)=O)COCOC1
InChIInChI=1S/C9H16O3/c1-3-4-9(8(2)10)5-11-7-12-6-9/h3-7H2,1-2H3
InChIKeyBPZQJVAPBPQAEN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.37
Rot. Bonds3

About 1-(5-propyl-1,3-dioxan-5-yl)ethanone

1-(5-propyl-1,3-dioxan-5-yl)ethanone (PubChem CID 23584324) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-(5-propyl-1,3-dioxan-5-yl)ethanone.

Molecular Properties

Compound Name1-(5-propyl-1,3-dioxan-5-yl)ethanone
PubChem CID23584324
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-(5-propyl-1,3-dioxan-5-yl)ethanone
SMILESCCCC1(C(C)=O)COCOC1
InChIInChI=1S/C9H16O3/c1-3-4-9(8(2)10)5-11-7-12-6-9/h3-7H2,1-2H3
InChIKeyBPZQJVAPBPQAEN-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propyl-1,3-dioxan-5-yl)ethanone?
The IUPAC name of 1-(5-propyl-1,3-dioxan-5-yl)ethanone (CID 23584324) is 1-(5-propyl-1,3-dioxan-5-yl)ethanone.
What is the SMILES notation for 1-(5-propyl-1,3-dioxan-5-yl)ethanone?
The canonical SMILES for 1-(5-propyl-1,3-dioxan-5-yl)ethanone is CCCC1(C(C)=O)COCOC1.
What is the InChIKey of 1-(5-propyl-1,3-dioxan-5-yl)ethanone?
The InChIKey is BPZQJVAPBPQAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-9(8(2)10)5-11-7-12-6-9/h3-7H2,1-2H3.
What are the key properties of 1-(5-propyl-1,3-dioxan-5-yl)ethanone?
1-(5-propyl-1,3-dioxan-5-yl)ethanone has a molecular weight of 172.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propyl-1,3-dioxan-5-yl)ethanone is sourced from PubChem (CID 23584324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).