6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one

C13H20O3 — CID 11975682

IUPAC6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one
SMILESC=CCCCC1(O)C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C13H20O3/c1-4-5-6-8-13(15)9-7-11(14)12(16-13)10(2)3/h4,7,9-10,12,15H,1,5-6,8H2,2-3H3
InChIKeyCSDHKHWTTSLWLL-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.21
Rot. Bonds5

About 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one

6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one (PubChem CID 11975682) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one.

Molecular Properties

Compound Name6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one
PubChem CID11975682
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one
SMILESC=CCCCC1(O)C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C13H20O3/c1-4-5-6-8-13(15)9-7-11(14)12(16-13)10(2)3/h4,7,9-10,12,15H,1,5-6,8H2,2-3H3
InChIKeyCSDHKHWTTSLWLL-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
6-Hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 11194577
(2R,6S)-6-hydroxy-2-propan-2-yl-6-prop-2-enylpyran-3-one
CID 11975691
(6S)-2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041218
(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one
CID 45139862
(2R)-6-hydroxy-6-methyl-2-(2-methylbut-3-en-2-yl)pyran-3-one
CID 45139863
2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one
CID 130036311
(2R)-6-hydroxy-6-methyl-2-prop-2-enylpyran-3-one
CID 130623308
(2R)-5-acetyl-6-hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 134860607
6-Butyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058375
6-Hydroxy-6-methyl-2-(2-methylpropyl)pyran-3-one
CID 164676822
5-Butyl-1-hydroxy-8-oxabicyclo(3.2.1)octa-3,6-dien-2-one
CID 14087805

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one?
The IUPAC name of 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one (CID 11975682) is 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one.
What is the SMILES notation for 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one?
The canonical SMILES for 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one is C=CCCCC1(O)C=CC(=O)C(C(C)C)O1.
What is the InChIKey of 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one?
The InChIKey is CSDHKHWTTSLWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-5-6-8-13(15)9-7-11(14)12(16-13)10(2)3/h4,7,9-10,12,15H,1,5-6,8H2,2-3H3.
What are the key properties of 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one?
6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one has a molecular weight of 224.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one is sourced from PubChem (CID 11975682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).