1-(1,3-dioxan-2-yl)pentan-3-one

C9H16O3 — CID 12696513

IUPAC1-(1,3-dioxan-2-yl)pentan-3-one
SMILESCCC(=O)CCC1OCCCO1
InChIInChI=1S/C9H16O3/c1-2-8(10)4-5-9-11-6-3-7-12-9/h9H,2-7H2,1H3
InChIKeyWYCUVQNTSQJBTJ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds4

About 1-(1,3-dioxan-2-yl)pentan-3-one

1-(1,3-dioxan-2-yl)pentan-3-one (PubChem CID 12696513) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-(1,3-dioxan-2-yl)pentan-3-one.

Molecular Properties

Compound Name1-(1,3-dioxan-2-yl)pentan-3-one
PubChem CID12696513
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-(1,3-dioxan-2-yl)pentan-3-one
SMILESCCC(=O)CCC1OCCCO1
InChIInChI=1S/C9H16O3/c1-2-8(10)4-5-9-11-6-3-7-12-9/h9H,2-7H2,1H3
InChIKeyWYCUVQNTSQJBTJ-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-2-yl)pentan-3-one?
The IUPAC name of 1-(1,3-dioxan-2-yl)pentan-3-one (CID 12696513) is 1-(1,3-dioxan-2-yl)pentan-3-one.
What is the SMILES notation for 1-(1,3-dioxan-2-yl)pentan-3-one?
The canonical SMILES for 1-(1,3-dioxan-2-yl)pentan-3-one is CCC(=O)CCC1OCCCO1.
What is the InChIKey of 1-(1,3-dioxan-2-yl)pentan-3-one?
The InChIKey is WYCUVQNTSQJBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-8(10)4-5-9-11-6-3-7-12-9/h9H,2-7H2,1H3.
What are the key properties of 1-(1,3-dioxan-2-yl)pentan-3-one?
1-(1,3-dioxan-2-yl)pentan-3-one has a molecular weight of 172.22 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-2-yl)pentan-3-one is sourced from PubChem (CID 12696513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).