4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one

C10H16O3 — CID 13261241

IUPAC4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one
SMILESC=C1COC(O)CC1CCC(C)=O
InChIInChI=1S/C10H16O3/c1-7-6-13-10(12)5-9(7)4-3-8(2)11/h9-10,12H,1,3-6H2,2H3
InChIKeyBQDMURAEYVGWHT-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.27
Rot. Bonds3

About 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one

4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one (PubChem CID 13261241) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one
PubChem CID13261241
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one
SMILESC=C1COC(O)CC1CCC(C)=O
InChIInChI=1S/C10H16O3/c1-7-6-13-10(12)5-9(7)4-3-8(2)11/h9-10,12H,1,3-6H2,2H3
InChIKeyBQDMURAEYVGWHT-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one?
The IUPAC name of 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one (CID 13261241) is 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one.
What is the SMILES notation for 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one?
The canonical SMILES for 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one is C=C1COC(O)CC1CCC(C)=O.
What is the InChIKey of 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one?
The InChIKey is BQDMURAEYVGWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-6-13-10(12)5-9(7)4-3-8(2)11/h9-10,12H,1,3-6H2,2H3.
What are the key properties of 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one?
4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-methylideneoxan-4-yl)butan-2-one is sourced from PubChem (CID 13261241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).