4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one

C20H30O3 — CID 54732495

IUPAC4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one
SMILESCCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)oc(=O)c(C)c1O
InChIInChI=1S/C20H30O3/c1-7-9-16-17(23-19(22)15(3)18(16)21)12-11-14(2)10-8-13-20(4,5)6/h8,11,13,21H,7,9-10,12H2,1-6H3/b13-8+,14-11+
InChIKeyNURGVQPRMMBBGV-HVUCGZAQSA-N
MW318.46 g/mol
LogP5.09
Rot. Bonds6

About 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one

4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one (PubChem CID 54732495) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one
PubChem CID54732495
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one
SMILESCCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)oc(=O)c(C)c1O
InChIInChI=1S/C20H30O3/c1-7-9-16-17(23-19(22)15(3)18(16)21)12-11-14(2)10-8-13-20(4,5)6/h8,11,13,21H,7,9-10,12H2,1-6H3/b13-8+,14-11+
InChIKeyNURGVQPRMMBBGV-HVUCGZAQSA-N
XLogP5.09
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.09
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 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one (CID 54732495) is 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one is CCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)oc(=O)c(C)c1O.
What is the InChIKey of 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one?
The InChIKey is NURGVQPRMMBBGV-HVUCGZAQSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-9-16-17(23-19(22)15(3)18(16)21)12-11-14(2)10-8-13-20(4,5)6/h8,11,13,21H,7,9-10,12H2,1-6H3/b13-8+,14-11+.
What are the key properties of 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one?
4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one has a molecular weight of 318.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-5-propyl-6-[(2E,5E)-3,7,7-trimethylocta-2,5-dienyl]pyran-2-one is sourced from PubChem (CID 54732495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).