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

C15H20O4 — CID 54708696

IUPAC6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one
SMILESC/C=C/CCC(C)c1cc(O)c(C(=O)CC)c(=O)o1
InChIInChI=1S/C15H20O4/c1-4-6-7-8-10(3)13-9-12(17)14(11(16)5-2)15(18)19-13/h4,6,9-10,17H,5,7-8H2,1-3H3/b6-4+
InChIKeyPPQYEFPCYZTXJQ-GQCTYLIASA-N
MW264.32 g/mol
LogP3.40
Rot. Bonds6

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

6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one (PubChem CID 54708696) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one.

Molecular Properties

Compound Name6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one
PubChem CID54708696
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one
SMILESC/C=C/CCC(C)c1cc(O)c(C(=O)CC)c(=O)o1
InChIInChI=1S/C15H20O4/c1-4-6-7-8-10(3)13-9-12(17)14(11(16)5-2)15(18)19-13/h4,6,9-10,17H,5,7-8H2,1-3H3/b6-4+
InChIKeyPPQYEFPCYZTXJQ-GQCTYLIASA-N
XLogP3.40
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54678494
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
Micropyrone
CID 54682570
6-Butyl-4-hydroxy-3-pentanoylpyran-2-one
CID 54710017
4-Hydroxy-6-methyl-3-propionyl-2H-pyran-2-one
CID 54684272
3-(Cyclohexanecarbonyl)-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54707318
Elijopyrone D
CID 21774263
Asperfuranone C
CID 146683351
Italicinic acid
CID 54679381

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one?
The IUPAC name of 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one (CID 54708696) is 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one.
What is the SMILES notation for 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one?
The canonical SMILES for 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one is C/C=C/CCC(C)c1cc(O)c(C(=O)CC)c(=O)o1.
What is the InChIKey of 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one?
The InChIKey is PPQYEFPCYZTXJQ-GQCTYLIASA-N. The full InChI is InChI=1S/C15H20O4/c1-4-6-7-8-10(3)13-9-12(17)14(11(16)5-2)15(18)19-13/h4,6,9-10,17H,5,7-8H2,1-3H3/b6-4+.
What are the key properties of 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one?
6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one has a molecular weight of 264.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one is sourced from PubChem (CID 54708696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).