GVZXVMFDMRRAML-ONEGZZNKSA-N

C₁₈H₃₁ClO₄ — CID 91697831

About GVZXVMFDMRRAML-ONEGZZNKSA-N

GVZXVMFDMRRAML-ONEGZZNKSA-N (PubChem CID 91697831) has the molecular formula C₁₈H₃₁ClO₄ and a molecular weight of 346.90 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate.

Molecular Properties

• Compound Name: GVZXVMFDMRRAML-ONEGZZNKSA-N
• PubChem CID: 91697831
• Molecular Formula: C₁₈H₃₁ClO₄
• Molecular Weight: 346.90 g/mol
• Exact Mass: 346.19
• IUPAC Name: 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate
• SMILES: CC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCl
• InChI: InChI=1S/C18H31ClO4/c1-2-3-4-10-15-22-17(20)12-13-18(21)23-16-11-8-6-5-7-9-14-19/h3-4H,2,5-16H2,1H3/b4-3+
• InChIKey: GVZXVMFDMRRAML-ONEGZZNKSA-N
• XLogP: 4.79
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.90
LogP ≤ 5	4.79
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 GVZXVMFDMRRAML-ONEGZZNKSA-N?

The IUPAC name of GVZXVMFDMRRAML-ONEGZZNKSA-N (CID 91697831) is 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate.

What is the SMILES notation for GVZXVMFDMRRAML-ONEGZZNKSA-N?

The canonical SMILES for GVZXVMFDMRRAML-ONEGZZNKSA-N is CC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCl.

What is the InChIKey of GVZXVMFDMRRAML-ONEGZZNKSA-N?

The InChIKey is GVZXVMFDMRRAML-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H31ClO4/c1-2-3-4-10-15-22-17(20)12-13-18(21)23-16-11-8-6-5-7-9-14-19/h3-4H,2,5-16H2,1H3/b4-3+.

What are the key properties of GVZXVMFDMRRAML-ONEGZZNKSA-N?

GVZXVMFDMRRAML-ONEGZZNKSA-N has a molecular weight of 346.90 g/mol, XLogP of 4.79, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for GVZXVMFDMRRAML-ONEGZZNKSA-N is sourced from PubChem (CID 91697831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91697831 — identifiers, structure, computed properties (public domain)

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