2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid

C30H36O8 — CID 175414082

About 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid

2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid (PubChem CID 175414082) has the molecular formula C30H36O8 and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
• PubChem CID: 175414082
• Molecular Formula: C30H36O8
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.24
• IUPAC Name: 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
• SMILES: C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(/C=C/C(=O)OC)cc2OC)c1
• InChI: InChI=1S/C30H36O8/c1-21(2)30(34)38-18-10-8-6-5-7-9-17-37-23-13-15-25(29(32)33)26(20-23)24-14-11-22(19-27(24)35-3)12-16-28(31)36-4/h11-16,19-20H,1,5-10,17-18H2,2-4H3,(H,32,33)/b16-12+
• InChIKey: ZLDSQCAYZRRKHH-FOWTUZBSSA-N
• XLogP: 6.09
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid?

The IUPAC name of 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid (CID 175414082) is 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid.

What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid?

The canonical SMILES for 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid is C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(/C=C/C(=O)OC)cc2OC)c1.

What is the InChIKey of 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid?

The InChIKey is ZLDSQCAYZRRKHH-FOWTUZBSSA-N. The full InChI is InChI=1S/C30H36O8/c1-21(2)30(34)38-18-10-8-6-5-7-9-17-37-23-13-15-25(29(32)33)26(20-23)24-14-11-22(19-27(24)35-3)12-16-28(31)36-4/h11-16,19-20H,1,5-10,17-18H2,2-4H3,(H,32,33)/b16-12+.

What are the key properties of 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid?

2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid has a molecular weight of 524.61 g/mol, XLogP of 6.09, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid is sourced from PubChem (CID 175414082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).