(4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one

C9H14O3 — CID 14845708

IUPAC(4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one
SMILESC=CCC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C9H14O3/c1-2-3-4-8-5-7(10)6-9(11)12-8/h2,7-8,10H,1,3-6H2/t7-,8-/m1/s1
InChIKeyBYYUYQRRBWUNLD-HTQZYQBOSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds3

About (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one

(4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one (PubChem CID 14845708) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one
PubChem CID14845708
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one
SMILESC=CCC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C9H14O3/c1-2-3-4-8-5-7(10)6-9(11)12-8/h2,7-8,10H,1,3-6H2/t7-,8-/m1/s1
InChIKeyBYYUYQRRBWUNLD-HTQZYQBOSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
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 (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one (CID 14845708) is (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one is C=CCC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one?
The InChIKey is BYYUYQRRBWUNLD-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-4-8-5-7(10)6-9(11)12-8/h2,7-8,10H,1,3-6H2/t7-,8-/m1/s1.
What are the key properties of (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one?
(4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one is sourced from PubChem (CID 14845708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).