3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one

C10H14O3 — CID 162466814

IUPAC3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one
SMILESC/C=C/C=C/C1CCC(O)C(=O)O1
InChIInChI=1S/C10H14O3/c1-2-3-4-5-8-6-7-9(11)10(12)13-8/h2-5,8-9,11H,6-7H2,1H3/b3-2+,5-4+
InChIKeyZHDREYCYHKMHDP-MQQKCMAXSA-N
MW182.22 g/mol
LogP1.19
Rot. Bonds2

About 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one

3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one (PubChem CID 162466814) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one.

Molecular Properties

Compound Name3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one
PubChem CID162466814
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one
SMILESC/C=C/C=C/C1CCC(O)C(=O)O1
InChIInChI=1S/C10H14O3/c1-2-3-4-5-8-6-7-9(11)10(12)13-8/h2-5,8-9,11H,6-7H2,1H3/b3-2+,5-4+
InChIKeyZHDREYCYHKMHDP-MQQKCMAXSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-one
CID 131243627
3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one
CID 162815938
(2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one
CID 14859707
(3R,5S)-5-ethenyl-3-hydroxyoxolan-2-one
CID 130763966
(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol
CID 11969970
(3R)-3,6-dihydroxycyclohexane-1,2-dione
CID 123290269
(E)-3-(6-oxooxan-2-yl)prop-2-enal
CID 12653568
5-tert-butyl-3-hydroxyoxolan-2-one
CID 130128807
(2S,4R)-2-[(1E,3E)-penta-1,3-dienyl]piperidin-4-ol
CID 15071617
2-[(E)-prop-1-enyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran
CID 134866027
2-(4-hydroxy-5-oxooxolan-2-yl)-2-methylpropanal
CID 76517354
(3R)-3-hydroxyoxan-2-one
CID 10313119

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one?
The IUPAC name of 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one (CID 162466814) is 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one.
What is the SMILES notation for 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one?
The canonical SMILES for 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one is C/C=C/C=C/C1CCC(O)C(=O)O1.
What is the InChIKey of 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one?
The InChIKey is ZHDREYCYHKMHDP-MQQKCMAXSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-3-4-5-8-6-7-9(11)10(12)13-8/h2-5,8-9,11H,6-7H2,1H3/b3-2+,5-4+.
What are the key properties of 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one?
3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one is sourced from PubChem (CID 162466814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).