[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C30H32O8 — CID 123830023

About [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 123830023) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
• PubChem CID: 123830023
• Molecular Formula: C30H32O8
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.21
• IUPAC Name: [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
• SMILES: C#CCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)C(=C)C)cc2)c(OC)c1
• InChI: InChI=1S/C30H32O8/c1-5-18-36-28(31)17-11-23-10-16-26(27(21-23)34-4)38-30(33)24-12-14-25(15-13-24)35-19-8-6-7-9-20-37-29(32)22(2)3/h1,10-17,21H,2,6-9,18-20H2,3-4H3
• InChIKey: QCXGJLOMDQUSHZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The IUPAC name of [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 123830023) is [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

What is the SMILES notation for [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The canonical SMILES for [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C#CCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)C(=C)C)cc2)c(OC)c1.

What is the InChIKey of [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The InChIKey is QCXGJLOMDQUSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O8/c1-5-18-36-28(31)17-11-23-10-16-26(27(21-23)34-4)38-30(33)24-12-14-25(15-13-24)35-19-8-6-7-9-20-37-29(32)22(2)3/h1,10-17,21H,2,6-9,18-20H2,3-4H3.

What are the key properties of [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 520.58 g/mol, XLogP of 5.16, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 123830023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).