5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one

C9H16O4 — CID 12641485

IUPAC5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
SMILESCCC(O)C1(C)OC(C)(C)OC1=O
InChIInChI=1S/C9H16O4/c1-5-6(10)9(4)7(11)12-8(2,3)13-9/h6,10H,5H2,1-4H3
InChIKeyGPQLFYGWFJTOKQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.83
Rot. Bonds2

About 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one

5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one (PubChem CID 12641485) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
PubChem CID12641485
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
SMILESCCC(O)C1(C)OC(C)(C)OC1=O
InChIInChI=1S/C9H16O4/c1-5-6(10)9(4)7(11)12-8(2,3)13-9/h6,10H,5H2,1-4H3
InChIKeyGPQLFYGWFJTOKQ-UHFFFAOYSA-N
XLogP0.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one
CID 59088147
ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
CID 142877166
1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
CID 70869397
2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde
CID 166696428
(1S)-1-[(2R)-2-methyloxiran-2-yl]propan-1-ol
CID 10909544
2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
CID 175481481
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione
CID 538939
(5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-one
CID 129405830
(3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one
CID 46230252
(14S)-14-[(1S)-1-hydroxyethyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
CID 101052108
6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 10608161

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
The IUPAC name of 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one (CID 12641485) is 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
The canonical SMILES for 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one is CCC(O)C1(C)OC(C)(C)OC1=O.
What is the InChIKey of 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
The InChIKey is GPQLFYGWFJTOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-6(10)9(4)7(11)12-8(2,3)13-9/h6,10H,5H2,1-4H3.
What are the key properties of 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one has a molecular weight of 188.22 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 12641485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).