1-(5-methyl-1,4-dioxan-2-yl)propan-1-one

C8H14O3 — CID 57000531

IUPAC1-(5-methyl-1,4-dioxan-2-yl)propan-1-one
SMILESCCC(=O)C1COC(C)CO1
InChIInChI=1S/C8H14O3/c1-3-7(9)8-5-10-6(2)4-11-8/h6,8H,3-5H2,1-2H3
InChIKeyTWXSJOKLALTCLY-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.77
Rot. Bonds2

About 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one

1-(5-methyl-1,4-dioxan-2-yl)propan-1-one (PubChem CID 57000531) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-methyl-1,4-dioxan-2-yl)propan-1-one
PubChem CID57000531
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-(5-methyl-1,4-dioxan-2-yl)propan-1-one
SMILESCCC(=O)C1COC(C)CO1
InChIInChI=1S/C8H14O3/c1-3-7(9)8-5-10-6(2)4-11-8/h6,8H,3-5H2,1-2H3
InChIKeyTWXSJOKLALTCLY-UHFFFAOYSA-N
XLogP0.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one?
The IUPAC name of 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one (CID 57000531) is 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one?
The canonical SMILES for 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one is CCC(=O)C1COC(C)CO1.
What is the InChIKey of 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one?
The InChIKey is TWXSJOKLALTCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(9)8-5-10-6(2)4-11-8/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one?
1-(5-methyl-1,4-dioxan-2-yl)propan-1-one has a molecular weight of 158.20 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,4-dioxan-2-yl)propan-1-one is sourced from PubChem (CID 57000531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).