5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one

C8H14O4 — CID 135159867

IUPAC5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
SMILESCC1OC(O)C(C(C)C)OC1=O
InChIInChI=1S/C8H14O4/c1-4(2)6-8(10)11-5(3)7(9)12-6/h4-6,8,10H,1-3H3
InChIKeyLVXVVATXEWNNIN-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.29
Rot. Bonds1

About 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one

5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one (PubChem CID 135159867) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one.

Molecular Properties

Compound Name5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
PubChem CID135159867
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
SMILESCC1OC(O)C(C(C)C)OC1=O
InChIInChI=1S/C8H14O4/c1-4(2)6-8(10)11-5(3)7(9)12-6/h4-6,8,10H,1-3H3
InChIKeyLVXVVATXEWNNIN-UHFFFAOYSA-N
XLogP0.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one
CID 129171742
(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one
CID 13237842
(5R)-2,5-dimethyl-1,3-dioxolan-4-one
CID 129027651
(2S,3R,3aR,6S,6aS)-3,6-dihydroxy-2-propan-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 59762552
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
(2S,4S,5R,6S)-5-methyl-2,6-di(propan-2-yl)-1,3-dioxan-4-ol
CID 101050085
(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one
CID 11105821

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one?
The IUPAC name of 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one (CID 135159867) is 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one.
What is the SMILES notation for 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one?
The canonical SMILES for 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one is CC1OC(O)C(C(C)C)OC1=O.
What is the InChIKey of 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one?
The InChIKey is LVXVVATXEWNNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4(2)6-8(10)11-5(3)7(9)12-6/h4-6,8,10H,1-3H3.
What are the key properties of 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one?
5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one has a molecular weight of 174.20 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one is sourced from PubChem (CID 135159867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).