VSPOLMTUPQAHHX-UHFFFAOYSA-N

C₁₈H₃₀O₄ — CID 91700572

About VSPOLMTUPQAHHX-UHFFFAOYSA-N

VSPOLMTUPQAHHX-UHFFFAOYSA-N (PubChem CID 91700572) has the molecular formula C₁₈H₃₀O₄ and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2-methylpentan-3-yl) pentanedioate.

Molecular Properties

• Compound Name: VSPOLMTUPQAHHX-UHFFFAOYSA-N
• PubChem CID: 91700572
• Molecular Formula: C₁₈H₃₀O₄
• Molecular Weight: 310.43 g/mol
• Exact Mass: 310.21
• IUPAC Name: 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2-methylpentan-3-yl) pentanedioate
• SMILES: CCC(OC(=O)CCCC(=O)OCC1CC=CCC1)C(C)C
• InChI: InChI=1S/C18H30O4/c1-4-16(14(2)3)22-18(20)12-8-11-17(19)21-13-15-9-6-5-7-10-15/h5-6,14-16H,4,7-13H2,1-3H3
• InChIKey: VSPOLMTUPQAHHX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of VSPOLMTUPQAHHX-UHFFFAOYSA-N (CID 91700572) is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2-methylpentan-3-yl) pentanedioate.

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

The canonical SMILES for VSPOLMTUPQAHHX-UHFFFAOYSA-N is CCC(OC(=O)CCCC(=O)OCC1CC=CCC1)C(C)C.

What is the InChIKey of VSPOLMTUPQAHHX-UHFFFAOYSA-N?

The InChIKey is VSPOLMTUPQAHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-16(14(2)3)22-18(20)12-8-11-17(19)21-13-15-9-6-5-7-10-15/h5-6,14-16H,4,7-13H2,1-3H3.

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

VSPOLMTUPQAHHX-UHFFFAOYSA-N has a molecular weight of 310.43 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for VSPOLMTUPQAHHX-UHFFFAOYSA-N is sourced from PubChem (CID 91700572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91700572 — identifiers, structure, computed properties (public domain)

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