5-(4-hydroxybutyl)-1,3-dioxan-2-one

C8H14O4 — CID 102293828

IUPAC5-(4-hydroxybutyl)-1,3-dioxan-2-one
SMILESO=C1OCC(CCCCO)CO1
InChIInChI=1S/C8H14O4/c9-4-2-1-3-7-5-11-8(10)12-6-7/h7,9H,1-6H2
InChIKeyPSFNRCYKZQGBHE-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.93
Rot. Bonds4

About 5-(4-hydroxybutyl)-1,3-dioxan-2-one

5-(4-hydroxybutyl)-1,3-dioxan-2-one (PubChem CID 102293828) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-(4-hydroxybutyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name5-(4-hydroxybutyl)-1,3-dioxan-2-one
PubChem CID102293828
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name5-(4-hydroxybutyl)-1,3-dioxan-2-one
SMILESO=C1OCC(CCCCO)CO1
InChIInChI=1S/C8H14O4/c9-4-2-1-3-7-5-11-8(10)12-6-7/h7,9H,1-6H2
InChIKeyPSFNRCYKZQGBHE-UHFFFAOYSA-N
XLogP0.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(methoxymethyl)-1,3-dioxan-2-one
CID 138612880
8-cyclopentyloctan-1-ol
CID 19083491
4-cycloheptylbutan-1-ol
CID 54439965
methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate
CID 155658217
11-cyclohexylundecan-1-ol
CID 18980516
6-dodecyloxepan-2-one
CID 141057550
(4S)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 10080384
(4R)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 11819074
5-(4-hydroxybutyl)-3-methyloxolan-2-one
CID 75152246
bis[4-(4-hydroxybutyl)piperidin-1-yl]methanone
CID 151322497
5-tridecyloxan-2-one
CID 171636062
5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one
CID 22737213

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutyl)-1,3-dioxan-2-one?
The IUPAC name of 5-(4-hydroxybutyl)-1,3-dioxan-2-one (CID 102293828) is 5-(4-hydroxybutyl)-1,3-dioxan-2-one.
What is the SMILES notation for 5-(4-hydroxybutyl)-1,3-dioxan-2-one?
The canonical SMILES for 5-(4-hydroxybutyl)-1,3-dioxan-2-one is O=C1OCC(CCCCO)CO1.
What is the InChIKey of 5-(4-hydroxybutyl)-1,3-dioxan-2-one?
The InChIKey is PSFNRCYKZQGBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c9-4-2-1-3-7-5-11-8(10)12-6-7/h7,9H,1-6H2.
What are the key properties of 5-(4-hydroxybutyl)-1,3-dioxan-2-one?
5-(4-hydroxybutyl)-1,3-dioxan-2-one has a molecular weight of 174.20 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutyl)-1,3-dioxan-2-one is sourced from PubChem (CID 102293828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).