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

C7H12O4 — CID 44603818

IUPAC1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one
SMILESO=C(CO)CC1OCCCO1
InChIInChI=1S/C7H12O4/c8-5-6(9)4-7-10-2-1-3-11-7/h7-8H,1-5H2
InChIKeyVREGGJCFEWBBRN-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.30
Rot. Bonds3

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

1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one (PubChem CID 44603818) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one
PubChem CID44603818
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one
SMILESO=C(CO)CC1OCCCO1
InChIInChI=1S/C7H12O4/c8-5-6(9)4-7-10-2-1-3-11-7/h7-8H,1-5H2
InChIKeyVREGGJCFEWBBRN-UHFFFAOYSA-N
XLogP-0.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-dioxan-2-yl)acetic acid
CID 55299929
1-(1,3-dioxan-2-yl)propan-2-one
CID 12688984
potassium;2-(1,3-dioxan-2-yl)acetic acid;hydride
CID 173013714
methyl 2-(1,3-dioxan-2-yl)acetate
CID 59252297
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-(1,3-dioxan-2-yl)-N-prop-2-ynylacetamide
CID 130626703
2-(1,3-dioxan-2-yl)ethanethiol
CID 6326934
2-[2-(1,3-dioxan-2-yl)ethyl-(2-hydroxyethyl)amino]ethanol
CID 66472309
1-(1,3-dioxolan-2-yl)hept-5-yn-2-one
CID 103543826
3-(1,3-dioxan-2-ylmethylamino)propan-1-ol
CID 102849764
5-(1,3-dioxan-2-yl)pentan-2-one
CID 174893387

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one?
The IUPAC name of 1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one (CID 44603818) is 1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one.
What is the SMILES notation for 1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one?
The canonical SMILES for 1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one is O=C(CO)CC1OCCCO1.
What is the InChIKey of 1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one?
The InChIKey is VREGGJCFEWBBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c8-5-6(9)4-7-10-2-1-3-11-7/h7-8H,1-5H2.
What are the key properties of 1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one?
1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one has a molecular weight of 160.17 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one is sourced from PubChem (CID 44603818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).