4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one

C16H22O4 — CID 54708695

IUPAC4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one
SMILESCC/C=C/CCC(C)c1cc(O)c(C(=O)CC)c(=O)o1
InChIInChI=1S/C16H22O4/c1-4-6-7-8-9-11(3)14-10-13(18)15(12(17)5-2)16(19)20-14/h6-7,10-11,18H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyRPQTXNJUVGWWHZ-VOTSOKGWSA-N
MW278.35 g/mol
LogP3.79
Rot. Bonds7

About 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one

4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one (PubChem CID 54708695) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one
PubChem CID54708695
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one
SMILESCC/C=C/CCC(C)c1cc(O)c(C(=O)CC)c(=O)o1
InChIInChI=1S/C16H22O4/c1-4-6-7-8-9-11(3)14-10-13(18)15(12(17)5-2)16(19)20-14/h6-7,10-11,18H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyRPQTXNJUVGWWHZ-VOTSOKGWSA-N
XLogP3.79
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pogostone
CID 54695756
6-Ethyl-4-hydroxy-3-propanoyl-2H-pyran-2-one
CID 54687836
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
4-Hydroxy-6-methyl-3-propionyl-2H-pyran-2-one
CID 54684272
Elijopyrone D
CID 21774263
Italicinic acid
CID 54679381
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxo-2-butenyl)-
CID 135570617
methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate
CID 135467830
5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hexanal
CID 136109045
Ascosalipyrone
CID 54687513
Phomapyrone B
CID 54676992

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one (CID 54708695) is 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one is CC/C=C/CCC(C)c1cc(O)c(C(=O)CC)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one?
The InChIKey is RPQTXNJUVGWWHZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-6-7-8-9-11(3)14-10-13(18)15(12(17)5-2)16(19)20-14/h6-7,10-11,18H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one?
4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one has a molecular weight of 278.35 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one is sourced from PubChem (CID 54708695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).