2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one

C9H14O3 — CID 163366424

IUPAC2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one
SMILESC=CCC(O)C(=O)C1CCCO1
InChIInChI=1S/C9H14O3/c1-2-4-7(10)9(11)8-5-3-6-12-8/h2,7-8,10H,1,3-6H2
InChIKeyVQCWHUQWGNZCDD-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.67
Rot. Bonds4

About 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one

2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one (PubChem CID 163366424) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one
PubChem CID163366424
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one
SMILESC=CCC(O)C(=O)C1CCCO1
InChIInChI=1S/C9H14O3/c1-2-4-7(10)9(11)8-5-3-6-12-8/h2,7-8,10H,1,3-6H2
InChIKeyVQCWHUQWGNZCDD-UHFFFAOYSA-N
XLogP0.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Oxolan-2-yl)pent-4-en-1-one
CID 12704401
(2S,5S)-5-(3-hydroxypropyl)-2-prop-2-enyloxolan-3-one
CID 53475023
1-(Oxolan-2-yl)but-3-en-1-one
CID 65330954
1-[(2S)-tetrahydrofuran-2-yl]but-3-en-1-one
CID 90238443
1-(Oxolan-2-yl)hex-5-en-1-one
CID 65331358
1-[(2S)-oxolan-2-yl]pent-4-en-1-one
CID 129365967
1-[(2R)-oxolan-2-yl]pent-4-en-1-one
CID 129365968

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one?
The IUPAC name of 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one (CID 163366424) is 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one.
What is the SMILES notation for 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one?
The canonical SMILES for 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one is C=CCC(O)C(=O)C1CCCO1.
What is the InChIKey of 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one?
The InChIKey is VQCWHUQWGNZCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-4-7(10)9(11)8-5-3-6-12-8/h2,7-8,10H,1,3-6H2.
What are the key properties of 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one?
2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(oxolan-2-yl)pent-4-en-1-one is sourced from PubChem (CID 163366424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).