6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one

C19H28O3 — CID 54732496

IUPAC6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one
SMILESCCCc1c(C/C=C(\C)C/C=C/C(C)C)oc(=O)c(C)c1O
InChIInChI=1S/C19H28O3/c1-6-8-16-17(22-19(21)15(5)18(16)20)12-11-14(4)10-7-9-13(2)3/h7,9,11,13,20H,6,8,10,12H2,1-5H3/b9-7+,14-11+
InChIKeyRSPHANBIMXMURX-DTCTWCMCSA-N
MW304.43 g/mol
LogP4.70
Rot. Bonds7

About 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one

6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one (PubChem CID 54732496) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one.

Molecular Properties

Compound Name6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one
PubChem CID54732496
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one
SMILESCCCc1c(C/C=C(\C)C/C=C/C(C)C)oc(=O)c(C)c1O
InChIInChI=1S/C19H28O3/c1-6-8-16-17(22-19(21)15(5)18(16)20)12-11-14(4)10-7-9-13(2)3/h7,9,11,13,20H,6,8,10,12H2,1-5H3/b9-7+,14-11+
InChIKeyRSPHANBIMXMURX-DTCTWCMCSA-N
XLogP4.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one?
The IUPAC name of 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one (CID 54732496) is 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one.
What is the SMILES notation for 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one?
The canonical SMILES for 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one is CCCc1c(C/C=C(\C)C/C=C/C(C)C)oc(=O)c(C)c1O.
What is the InChIKey of 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one?
The InChIKey is RSPHANBIMXMURX-DTCTWCMCSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-8-16-17(22-19(21)15(5)18(16)20)12-11-14(4)10-7-9-13(2)3/h7,9,11,13,20H,6,8,10,12H2,1-5H3/b9-7+,14-11+.
What are the key properties of 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one?
6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one has a molecular weight of 304.43 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propylpyran-2-one is sourced from PubChem (CID 54732496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).