1-(5-methyl-1,3-dioxan-2-yl)propan-2-one

C8H14O3 — CID 23085180

IUPAC1-(5-methyl-1,3-dioxan-2-yl)propan-2-one
SMILESCC(=O)CC1OCC(C)CO1
InChIInChI=1S/C8H14O3/c1-6-4-10-8(11-5-6)3-7(2)9/h6,8H,3-5H2,1-2H3
InChIKeyYVMRXUHFWGEBAT-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds2

About 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one

1-(5-methyl-1,3-dioxan-2-yl)propan-2-one (PubChem CID 23085180) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-methyl-1,3-dioxan-2-yl)propan-2-one
PubChem CID23085180
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-(5-methyl-1,3-dioxan-2-yl)propan-2-one
SMILESCC(=O)CC1OCC(C)CO1
InChIInChI=1S/C8H14O3/c1-6-4-10-8(11-5-6)3-7(2)9/h6,8H,3-5H2,1-2H3
InChIKeyYVMRXUHFWGEBAT-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one?
The IUPAC name of 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one (CID 23085180) is 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one.
What is the SMILES notation for 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one?
The canonical SMILES for 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one is CC(=O)CC1OCC(C)CO1.
What is the InChIKey of 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one?
The InChIKey is YVMRXUHFWGEBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6-4-10-8(11-5-6)3-7(2)9/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one?
1-(5-methyl-1,3-dioxan-2-yl)propan-2-one has a molecular weight of 158.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3-dioxan-2-yl)propan-2-one is sourced from PubChem (CID 23085180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).