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

C7H12O3 — CID 12688984

IUPAC1-(1,3-dioxan-2-yl)propan-2-one
SMILESCC(=O)CC1OCCCO1
InChIInChI=1S/C7H12O3/c1-6(8)5-7-9-3-2-4-10-7/h7H,2-5H2,1H3
InChIKeyVYJRRAXMSSUWJG-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds2

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

1-(1,3-dioxan-2-yl)propan-2-one (PubChem CID 12688984) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1-(1,3-dioxan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,3-dioxan-2-yl)propan-2-one
PubChem CID12688984
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1-(1,3-dioxan-2-yl)propan-2-one
SMILESCC(=O)CC1OCCCO1
InChIInChI=1S/C7H12O3/c1-6(8)5-7-9-3-2-4-10-7/h7H,2-5H2,1H3
InChIKeyVYJRRAXMSSUWJG-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-dioxan-2-yl)acetic acid
CID 55299929
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
methyl 2-(1,3-dioxan-2-yl)acetate
CID 59252297
potassium;2-(1,3-dioxan-2-yl)acetic acid;hydride
CID 173013714
1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one
CID 44603818
5-(1,3-dioxan-2-yl)pentan-2-one
CID 174893387
1-(oxiran-2-yl)propan-2-one
CID 15110788
2-(1,3-dioxan-2-yl)-N-prop-2-ynylacetamide
CID 130626703
(E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal
CID 129254277
1-(1,3-dioxan-2-yl)-N-(1,3-dioxan-2-ylmethyl)methanamine
CID 69028218
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)
CID 161100556

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-2-yl)propan-2-one?
The IUPAC name of 1-(1,3-dioxan-2-yl)propan-2-one (CID 12688984) is 1-(1,3-dioxan-2-yl)propan-2-one.
What is the SMILES notation for 1-(1,3-dioxan-2-yl)propan-2-one?
The canonical SMILES for 1-(1,3-dioxan-2-yl)propan-2-one is CC(=O)CC1OCCCO1.
What is the InChIKey of 1-(1,3-dioxan-2-yl)propan-2-one?
The InChIKey is VYJRRAXMSSUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(8)5-7-9-3-2-4-10-7/h7H,2-5H2,1H3.
What are the key properties of 1-(1,3-dioxan-2-yl)propan-2-one?
1-(1,3-dioxan-2-yl)propan-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.73, 2 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)propan-2-one is sourced from PubChem (CID 12688984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).