Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde

C₁₄H₁₈O₂ — CID 135039485

About Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde

Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde (PubChem CID 135039485) has the molecular formula C₁₄H₁₈O₂ and a molecular weight of 218.30 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
• PubChem CID: 135039485
• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.30 g/mol
• Exact Mass: 218.13
• IUPAC Name: trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
• SMILES: O=C[C@@H]1C[C@H]1CCCOCc1ccccc1
• InChI: InChI=1S/C14H18O2/c15-10-14-9-13(14)7-4-8-16-11-12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2/t13-,14+/m1/s1
• InChIKey: ZCGHDCPZMUCOJS-KGLIPLIRSA-N
• XLogP: 2.82
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	218.30
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde?

The IUPAC name of Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde (CID 135039485) is trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde.

What is the SMILES notation for Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde?

The canonical SMILES for Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde is O=C[C@@H]1C[C@H]1CCCOCc1ccccc1.

What is the InChIKey of Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde?

The InChIKey is ZCGHDCPZMUCOJS-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H18O2/c15-10-14-9-13(14)7-4-8-16-11-12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2/t13-,14+/m1/s1.

What are the key properties of Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde?

Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde has a molecular weight of 218.30 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 135039485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135039485 — identifiers, structure, computed properties (public domain)

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