(6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one

C13H20O3 — CID 58954449

IUPAC(6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one
SMILESC/C=C\CC1C(O)CC(=O)O[C@@H]1/C=C/CC
InChIInChI=1S/C13H20O3/c1-3-5-7-10-11(14)9-13(15)16-12(10)8-6-4-2/h3,5-6,8,10-12,14H,4,7,9H2,1-2H3/b5-3-,8-6+/t10?,11?,12-/m1/s1
InChIKeyPWPFTJRRUSRVFQ-MTMOGVKTSA-N
MW224.30 g/mol
LogP2.21
Rot. Bonds4

About (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one

(6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one (PubChem CID 58954449) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one
PubChem CID58954449
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one
SMILESC/C=C\CC1C(O)CC(=O)O[C@@H]1/C=C/CC
InChIInChI=1S/C13H20O3/c1-3-5-7-10-11(14)9-13(15)16-12(10)8-6-4-2/h3,5-6,8,10-12,14H,4,7,9H2,1-2H3/b5-3-,8-6+/t10?,11?,12-/m1/s1
InChIKeyPWPFTJRRUSRVFQ-MTMOGVKTSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.21
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 (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one?
The IUPAC name of (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one (CID 58954449) is (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one is C/C=C\CC1C(O)CC(=O)O[C@@H]1/C=C/CC.
What is the InChIKey of (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one?
The InChIKey is PWPFTJRRUSRVFQ-MTMOGVKTSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-7-10-11(14)9-13(15)16-12(10)8-6-4-2/h3,5-6,8,10-12,14H,4,7,9H2,1-2H3/b5-3-,8-6+/t10?,11?,12-/m1/s1.
What are the key properties of (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one?
(6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 58954449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).