2-hydroxy-1-(oxan-4-yl)butan-1-one

C9H16O3 — CID 54400040

IUPAC2-hydroxy-1-(oxan-4-yl)butan-1-one
SMILESCCC(O)C(=O)C1CCOCC1
InChIInChI=1S/C9H16O3/c1-2-8(10)9(11)7-3-5-12-6-4-7/h7-8,10H,2-6H2,1H3
InChIKeyVMTKVXHNASZUJV-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.75
Rot. Bonds3

About 2-hydroxy-1-(oxan-4-yl)butan-1-one

2-hydroxy-1-(oxan-4-yl)butan-1-one (PubChem CID 54400040) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-hydroxy-1-(oxan-4-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(oxan-4-yl)butan-1-one
PubChem CID54400040
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-hydroxy-1-(oxan-4-yl)butan-1-one
SMILESCCC(O)C(=O)C1CCOCC1
InChIInChI=1S/C9H16O3/c1-2-8(10)9(11)7-3-5-12-6-4-7/h7-8,10H,2-6H2,1H3
InChIKeyVMTKVXHNASZUJV-UHFFFAOYSA-N
XLogP0.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one
CID 132558127
(3-Ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate
CID 59125764
2-Hydroxy-1-(oxan-4-yl)propan-1-one
CID 68262231
(3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one
CID 163445267
2-Ethoxy-1-(oxan-4-yl)propan-1-one
CID 64539233
2-Methoxy-1-(oxan-4-yl)propan-1-one
CID 79617727
5-Hydroxy-1-methoxy-4-methylhexan-2-one
CID 80070163
5-Hydroxy-3-(oxan-2-ylmethyl)pentan-2-one
CID 103343868
2-Hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one
CID 103446079
2-Hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one
CID 103446628
5-Hydroxy-1-methoxy-3,5-dimethylheptan-4-one
CID 103446835
2-Ethyl-2-hydroxy-1-(oxan-4-yl)butan-1-one
CID 103446987

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(oxan-4-yl)butan-1-one?
The IUPAC name of 2-hydroxy-1-(oxan-4-yl)butan-1-one (CID 54400040) is 2-hydroxy-1-(oxan-4-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-1-(oxan-4-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-1-(oxan-4-yl)butan-1-one is CCC(O)C(=O)C1CCOCC1.
What is the InChIKey of 2-hydroxy-1-(oxan-4-yl)butan-1-one?
The InChIKey is VMTKVXHNASZUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-8(10)9(11)7-3-5-12-6-4-7/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-hydroxy-1-(oxan-4-yl)butan-1-one?
2-hydroxy-1-(oxan-4-yl)butan-1-one has a molecular weight of 172.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(oxan-4-yl)butan-1-one is sourced from PubChem (CID 54400040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).