3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one

C24H32O4 — CID 52952539

IUPAC3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one
SMILESCOc1c(C)c(C/C=C(\C)CCCCCCc2ccccc2)oc(=O)c1OC
InChIInChI=1S/C24H32O4/c1-18(12-8-5-6-9-13-20-14-10-7-11-15-20)16-17-21-19(2)22(26-3)23(27-4)24(25)28-21/h7,10-11,14-16H,5-6,8-9,12-13,17H2,1-4H3/b18-16+
InChIKeyDIYBBDCQEOAATG-FBMGVBCBSA-N
MW384.52 g/mol
LogP5.65
Rot. Bonds11

About 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one

3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one (PubChem CID 52952539) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one.

Molecular Properties

Compound Name3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one
PubChem CID52952539
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one
SMILESCOc1c(C)c(C/C=C(\C)CCCCCCc2ccccc2)oc(=O)c1OC
InChIInChI=1S/C24H32O4/c1-18(12-8-5-6-9-13-20-14-10-7-11-15-20)16-17-21-19(2)22(26-3)23(27-4)24(25)28-21/h7,10-11,14-16H,5-6,8-9,12-13,17H2,1-4H3/b18-16+
InChIKeyDIYBBDCQEOAATG-FBMGVBCBSA-N
XLogP5.65
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one?
The IUPAC name of 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one (CID 52952539) is 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one.
What is the SMILES notation for 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one?
The canonical SMILES for 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one is COc1c(C)c(C/C=C(\C)CCCCCCc2ccccc2)oc(=O)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one?
The InChIKey is DIYBBDCQEOAATG-FBMGVBCBSA-N. The full InChI is InChI=1S/C24H32O4/c1-18(12-8-5-6-9-13-20-14-10-7-11-15-20)16-17-21-19(2)22(26-3)23(27-4)24(25)28-21/h7,10-11,14-16H,5-6,8-9,12-13,17H2,1-4H3/b18-16+.
What are the key properties of 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one?
3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one has a molecular weight of 384.52 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one is sourced from PubChem (CID 52952539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).