4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one

C35H52O5 — CID 19928856

About 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one

4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one (PubChem CID 19928856) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
• PubChem CID: 19928856
• Molecular Formula: C35H52O5
• Molecular Weight: 552.80 g/mol
• Exact Mass: 552.38
• IUPAC Name: 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
• SMILES: CC/C=C/CCOc1c(OCCCCCCCCCC)c2cccc(OC/C=C(\C)CCC=C(C)C)c2oc1=O
• InChI: InChI=1S/C35H52O5/c1-6-8-10-12-13-14-15-17-25-38-33-30-22-19-23-31(37-27-24-29(5)21-18-20-28(3)4)32(30)40-35(36)34(33)39-26-16-11-9-7-2/h9,11,19-20,22-24H,6-8,10,12-18,21,25-27H2,1-5H3/b11-9+,29-24+
• InChIKey: VPHBWZYCNDFFEB-UZQYWHTISA-N
• XLogP: 10.12
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.80
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one?

The IUPAC name of 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one (CID 19928856) is 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one.

What is the SMILES notation for 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one?

The canonical SMILES for 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one is CC/C=C/CCOc1c(OCCCCCCCCCC)c2cccc(OC/C=C(\C)CCC=C(C)C)c2oc1=O.

What is the InChIKey of 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one?

The InChIKey is VPHBWZYCNDFFEB-UZQYWHTISA-N. The full InChI is InChI=1S/C35H52O5/c1-6-8-10-12-13-14-15-17-25-38-33-30-22-19-23-31(37-27-24-29(5)21-18-20-28(3)4)32(30)40-35(36)34(33)39-26-16-11-9-7-2/h9,11,19-20,22-24H,6-8,10,12-18,21,25-27H2,1-5H3/b11-9+,29-24+.

What are the key properties of 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one?

4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one has a molecular weight of 552.80 g/mol, XLogP of 10.12, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one is sourced from PubChem (CID 19928856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).