dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate

C34H22O5 — CID 134313586

About dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate

dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate (PubChem CID 134313586) has the molecular formula C34H22O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate
• PubChem CID: 134313586
• Molecular Formula: C34H22O5
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.15
• IUPAC Name: dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate
• SMILES: C#CC(O)C#CCC(CC#CC#CC#Cc1cc2ccc3cccc4ccc(c1)c2c34)(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C34H22O5/c1-4-29(35)15-11-21-34(32(36)38-2,33(37)39-3)20-9-7-5-6-8-12-24-22-27-18-16-25-13-10-14-26-17-19-28(23-24)31(27)30(25)26/h1,10,13-14,16-19,22-23,29,35H,20-21H2,2-3H3
• InChIKey: RZNGDSLEKVBBGG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate?

The IUPAC name of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate (CID 134313586) is dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate.

What is the SMILES notation for dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate?

The canonical SMILES for dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate is C#CC(O)C#CCC(CC#CC#CC#Cc1cc2ccc3cccc4ccc(c1)c2c34)(C(=O)OC)C(=O)OC.

What is the InChIKey of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate?

The InChIKey is RZNGDSLEKVBBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O5/c1-4-29(35)15-11-21-34(32(36)38-2,33(37)39-3)20-9-7-5-6-8-12-24-22-27-18-16-25-13-10-14-26-17-19-28(23-24)31(27)30(25)26/h1,10,13-14,16-19,22-23,29,35H,20-21H2,2-3H3.

What are the key properties of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate?

dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate has a molecular weight of 510.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate is sourced from PubChem (CID 134313586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).