1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol

C₁₅H₂₁ClO₂ — CID 116696380

About 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol

1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol (PubChem CID 116696380) has the molecular formula C₁₅H₂₁ClO₂ and a molecular weight of 268.78 g/mol. Its IUPAC name is 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol.

Molecular Properties

• Compound Name: 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol
• PubChem CID: 116696380
• Molecular Formula: C₁₅H₂₁ClO₂
• Molecular Weight: 268.78 g/mol
• Exact Mass: 268.12
• IUPAC Name: 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol
• SMILES: OC(CCCl)(CCC1CCCO1)c1ccccc1
• InChI: InChI=1S/C15H21ClO2/c16-11-10-15(17,13-5-2-1-3-6-13)9-8-14-7-4-12-18-14/h1-3,5-6,14,17H,4,7-12H2
• InChIKey: SRHMWJNDRKSELT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.78
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol?

The IUPAC name of 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol (CID 116696380) is 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol.

What is the SMILES notation for 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol?

The canonical SMILES for 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol is OC(CCCl)(CCC1CCCO1)c1ccccc1.

What is the InChIKey of 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol?

The InChIKey is SRHMWJNDRKSELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c16-11-10-15(17,13-5-2-1-3-6-13)9-8-14-7-4-12-18-14/h1-3,5-6,14,17H,4,7-12H2.

What are the key properties of 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol?

1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol has a molecular weight of 268.78 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-5-(oxolan-2-yl)-3-phenylpentan-3-ol is sourced from PubChem (CID 116696380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116696380 — identifiers, structure, computed properties (public domain)

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