2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid

C29H32O5 — CID 10575948

About 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid

2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid (PubChem CID 10575948) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid
• PubChem CID: 10575948
• Molecular Formula: C29H32O5
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.22
• IUPAC Name: 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid
• SMILES: COC1(C#C/C(=C\C#CCO)c2ccccc2C(=O)O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
• InChI: InChI=1S/C29H32O5/c1-27(2,3)23-18-29(34-7,19-24(25(23)31)28(4,5)6)16-15-20(12-10-11-17-30)21-13-8-9-14-22(21)26(32)33/h8-9,12-14,18-19,30H,17H2,1-7H3,(H,32,33)/b20-12+
• InChIKey: UDJDNHMSFIHGGZ-UDWIEESQSA-N
• XLogP: 4.68
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid?

The IUPAC name of 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid (CID 10575948) is 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid.

What is the SMILES notation for 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid?

The canonical SMILES for 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid is COC1(C#C/C(=C\C#CCO)c2ccccc2C(=O)O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.

What is the InChIKey of 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid?

The InChIKey is UDJDNHMSFIHGGZ-UDWIEESQSA-N. The full InChI is InChI=1S/C29H32O5/c1-27(2,3)23-18-29(34-7,19-24(25(23)31)28(4,5)6)16-15-20(12-10-11-17-30)21-13-8-9-14-22(21)26(32)33/h8-9,12-14,18-19,30H,17H2,1-7H3,(H,32,33)/b20-12+.

What are the key properties of 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid?

2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid has a molecular weight of 460.57 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid is sourced from PubChem (CID 10575948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).