5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one

C8H12O3 — CID 137331602

IUPAC5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1OC(=O)CCC1O
InChIInChI=1S/C8H12O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3/b3-2+
InChIKeyXHWPZABMNVJLTL-NSCUHMNNSA-N
MW156.18 g/mol
LogP0.63
Rot. Bonds1

About 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one

5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one (PubChem CID 137331602) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one.

Molecular Properties

Compound Name5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one
PubChem CID137331602
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1OC(=O)CCC1O
InChIInChI=1S/C8H12O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3/b3-2+
InChIKeyXHWPZABMNVJLTL-NSCUHMNNSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.63
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 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one?
The IUPAC name of 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one (CID 137331602) is 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one.
What is the SMILES notation for 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one?
The canonical SMILES for 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one is C/C=C/C1OC(=O)CCC1O.
What is the InChIKey of 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one?
The InChIKey is XHWPZABMNVJLTL-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3/b3-2+.
What are the key properties of 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one?
5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-[(E)-prop-1-enyl]oxan-2-one is sourced from PubChem (CID 137331602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).