sodium 2-(5-phenylpentyl)oxirane-2-carboxylate

C14H17NaO3 — CID 23676476

IUPACsodium 2-(5-phenylpentyl)oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCCCc2ccccc2)CO1.[Na+]
InChIInChI=1S/C14H18O3.Na/c15-13(16)14(11-17-14)10-6-2-5-9-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16);/q;+1/p-1
InChIKeyNTVVYHBPSGSHMG-UHFFFAOYSA-M
MW256.28 g/mol
LogP-1.69
Rot. Bonds7

About sodium 2-(5-phenylpentyl)oxirane-2-carboxylate

sodium 2-(5-phenylpentyl)oxirane-2-carboxylate (PubChem CID 23676476) has the molecular formula C14H17NaO3 and a molecular weight of 256.28 g/mol. Its IUPAC name is sodium 2-(5-phenylpentyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-(5-phenylpentyl)oxirane-2-carboxylate
PubChem CID23676476
Molecular FormulaC14H17NaO3
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Namesodium 2-(5-phenylpentyl)oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCCCc2ccccc2)CO1.[Na+]
InChIInChI=1S/C14H18O3.Na/c15-13(16)14(11-17-14)10-6-2-5-9-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16);/q;+1/p-1
InChIKeyNTVVYHBPSGSHMG-UHFFFAOYSA-M
XLogP-1.69
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-phenylpentyl)oxirane-2-carboxylate?
The IUPAC name of sodium 2-(5-phenylpentyl)oxirane-2-carboxylate (CID 23676476) is sodium 2-(5-phenylpentyl)oxirane-2-carboxylate.
What is the SMILES notation for sodium 2-(5-phenylpentyl)oxirane-2-carboxylate?
The canonical SMILES for sodium 2-(5-phenylpentyl)oxirane-2-carboxylate is O=C([O-])C1(CCCCCc2ccccc2)CO1.[Na+].
What is the InChIKey of sodium 2-(5-phenylpentyl)oxirane-2-carboxylate?
The InChIKey is NTVVYHBPSGSHMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O3.Na/c15-13(16)14(11-17-14)10-6-2-5-9-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-(5-phenylpentyl)oxirane-2-carboxylate?
sodium 2-(5-phenylpentyl)oxirane-2-carboxylate has a molecular weight of 256.28 g/mol, XLogP of -1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-phenylpentyl)oxirane-2-carboxylate is sourced from PubChem (CID 23676476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).