3-(2-hydroxypropyl)oxan-4-one

C8H14O3 — CID 83480082

IUPAC3-(2-hydroxypropyl)oxan-4-one
SMILESCC(O)CC1COCCC1=O
InChIInChI=1S/C8H14O3/c1-6(9)4-7-5-11-3-2-8(7)10/h6-7,9H,2-5H2,1H3
InChIKeyJKFBBCBBPFFGJY-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.36
Rot. Bonds2

About 3-(2-hydroxypropyl)oxan-4-one

3-(2-hydroxypropyl)oxan-4-one (PubChem CID 83480082) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)oxan-4-one.

Molecular Properties

Compound Name3-(2-hydroxypropyl)oxan-4-one
PubChem CID83480082
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-(2-hydroxypropyl)oxan-4-one
SMILESCC(O)CC1COCCC1=O
InChIInChI=1S/C8H14O3/c1-6(9)4-7-5-11-3-2-8(7)10/h6-7,9H,2-5H2,1H3
InChIKeyJKFBBCBBPFFGJY-UHFFFAOYSA-N
XLogP0.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)oxan-4-one?
The IUPAC name of 3-(2-hydroxypropyl)oxan-4-one (CID 83480082) is 3-(2-hydroxypropyl)oxan-4-one.
What is the SMILES notation for 3-(2-hydroxypropyl)oxan-4-one?
The canonical SMILES for 3-(2-hydroxypropyl)oxan-4-one is CC(O)CC1COCCC1=O.
What is the InChIKey of 3-(2-hydroxypropyl)oxan-4-one?
The InChIKey is JKFBBCBBPFFGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(9)4-7-5-11-3-2-8(7)10/h6-7,9H,2-5H2,1H3.
What are the key properties of 3-(2-hydroxypropyl)oxan-4-one?
3-(2-hydroxypropyl)oxan-4-one has a molecular weight of 158.20 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)oxan-4-one is sourced from PubChem (CID 83480082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).