3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate

C₁₃H₁₇ClO₄ — CID 71193897

About 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate

3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate (PubChem CID 71193897) has the molecular formula C₁₃H₁₇ClO₄ and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate.

Molecular Properties

• Compound Name: 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
• PubChem CID: 71193897
• Molecular Formula: C₁₃H₁₇ClO₄
• Molecular Weight: 272.73 g/mol
• Exact Mass: 272.08
• IUPAC Name: 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
• SMILES: CC(C)Oc1ccc(C(=O)OCCCO)cc1Cl
• InChI: InChI=1S/C13H17ClO4/c1-9(2)18-12-5-4-10(8-11(12)14)13(16)17-7-3-6-15/h4-5,8-9,15H,3,6-7H2,1-2H3
• InChIKey: PGFNWSCKLRYZOH-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.73
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate?

The IUPAC name of 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate (CID 71193897) is 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate.

What is the SMILES notation for 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate?

The canonical SMILES for 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCCCO)cc1Cl.

What is the InChIKey of 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate?

The InChIKey is PGFNWSCKLRYZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-9(2)18-12-5-4-10(8-11(12)14)13(16)17-7-3-6-15/h4-5,8-9,15H,3,6-7H2,1-2H3.

What are the key properties of 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate?

3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate has a molecular weight of 272.73 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate is sourced from PubChem (CID 71193897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71193897 — identifiers, structure, computed properties (public domain)

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