(3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione

C24H38O4 — CID 22966993

About (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione

(3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione (PubChem CID 22966993) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione.

Molecular Properties

• Compound Name: (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione
• PubChem CID: 22966993
• Molecular Formula: C24H38O4
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.28
• IUPAC Name: (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione
• SMILES: C/C=C(\C)C1C/C=C/CCCC(C)C(OC)C(C)C(=O)C(C)(C)/C=C/C(=O)O1
• InChI: InChI=1S/C24H38O4/c1-8-17(2)20-14-12-10-9-11-13-18(3)22(27-7)19(4)23(26)24(5,6)16-15-21(25)28-20/h8,10,12,15-16,18-20,22H,9,11,13-14H2,1-7H3/b12-10+,16-15+,17-8+
• InChIKey: XPONFOHJHILDLO-MMQKLIBLSA-N
• XLogP: 5.43
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione?

The IUPAC name of (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione (CID 22966993) is (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione.

What is the SMILES notation for (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione?

The canonical SMILES for (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione is C/C=C(\C)C1C/C=C/CCCC(C)C(OC)C(C)C(=O)C(C)(C)/C=C/C(=O)O1.

What is the InChIKey of (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione?

The InChIKey is XPONFOHJHILDLO-MMQKLIBLSA-N. The full InChI is InChI=1S/C24H38O4/c1-8-17(2)20-14-12-10-9-11-13-18(3)22(27-7)19(4)23(26)24(5,6)16-15-21(25)28-20/h8,10,12,15-16,18-20,22H,9,11,13-14H2,1-7H3/b12-10+,16-15+,17-8+.

What are the key properties of (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione?

(3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione has a molecular weight of 390.56 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione is sourced from PubChem (CID 22966993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).