OAPJSLDFBCKHJO-UHFFFAOYSA-N

C₁₇H₂₉ClO₄ — CID 91694478

About OAPJSLDFBCKHJO-UHFFFAOYSA-N

OAPJSLDFBCKHJO-UHFFFAOYSA-N (PubChem CID 91694478) has the molecular formula C₁₇H₂₉ClO₄ and a molecular weight of 332.87 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate.

Molecular Properties

• Compound Name: OAPJSLDFBCKHJO-UHFFFAOYSA-N
• PubChem CID: 91694478
• Molecular Formula: C₁₇H₂₉ClO₄
• Molecular Weight: 332.87 g/mol
• Exact Mass: 332.18
• IUPAC Name: 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate
• SMILES: C=CCCCOC(=O)CCC(=O)OCCCCCCCCCl
• InChI: InChI=1S/C17H29ClO4/c1-2-3-9-14-21-16(19)11-12-17(20)22-15-10-7-5-4-6-8-13-18/h2H,1,3-15H2
• InChIKey: OAPJSLDFBCKHJO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.87
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of OAPJSLDFBCKHJO-UHFFFAOYSA-N?

The IUPAC name of OAPJSLDFBCKHJO-UHFFFAOYSA-N (CID 91694478) is 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate.

What is the SMILES notation for OAPJSLDFBCKHJO-UHFFFAOYSA-N?

The canonical SMILES for OAPJSLDFBCKHJO-UHFFFAOYSA-N is C=CCCCOC(=O)CCC(=O)OCCCCCCCCCl.

What is the InChIKey of OAPJSLDFBCKHJO-UHFFFAOYSA-N?

The InChIKey is OAPJSLDFBCKHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClO4/c1-2-3-9-14-21-16(19)11-12-17(20)22-15-10-7-5-4-6-8-13-18/h2H,1,3-15H2.

What are the key properties of OAPJSLDFBCKHJO-UHFFFAOYSA-N?

OAPJSLDFBCKHJO-UHFFFAOYSA-N has a molecular weight of 332.87 g/mol, XLogP of 4.40, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for OAPJSLDFBCKHJO-UHFFFAOYSA-N is sourced from PubChem (CID 91694478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91694478 — identifiers, structure, computed properties (public domain)

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