4-(1,3-dioxan-2-yl)butan-2-one

C8H14O3 — CID 55274453

IUPAC4-(1,3-dioxan-2-yl)butan-2-one
SMILESCC(=O)CCC1OCCCO1
InChIInChI=1S/C8H14O3/c1-7(9)3-4-8-10-5-2-6-11-8/h8H,2-6H2,1H3
InChIKeyGLRNIFQTDVYVQR-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds3

About 4-(1,3-dioxan-2-yl)butan-2-one

4-(1,3-dioxan-2-yl)butan-2-one (PubChem CID 55274453) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-(1,3-dioxan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(1,3-dioxan-2-yl)butan-2-one
PubChem CID55274453
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-(1,3-dioxan-2-yl)butan-2-one
SMILESCC(=O)CCC1OCCCO1
InChIInChI=1S/C8H14O3/c1-7(9)3-4-8-10-5-2-6-11-8/h8H,2-6H2,1H3
InChIKeyGLRNIFQTDVYVQR-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxan-2-yl)butan-2-one?
The IUPAC name of 4-(1,3-dioxan-2-yl)butan-2-one (CID 55274453) is 4-(1,3-dioxan-2-yl)butan-2-one.
What is the SMILES notation for 4-(1,3-dioxan-2-yl)butan-2-one?
The canonical SMILES for 4-(1,3-dioxan-2-yl)butan-2-one is CC(=O)CCC1OCCCO1.
What is the InChIKey of 4-(1,3-dioxan-2-yl)butan-2-one?
The InChIKey is GLRNIFQTDVYVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(9)3-4-8-10-5-2-6-11-8/h8H,2-6H2,1H3.
What are the key properties of 4-(1,3-dioxan-2-yl)butan-2-one?
4-(1,3-dioxan-2-yl)butan-2-one has a molecular weight of 158.20 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxan-2-yl)butan-2-one is sourced from PubChem (CID 55274453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).