(2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid

C15H20O4 — CID 15055389

IUPAC(2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid
SMILESO=C(O)[C@@]1(CCCCCCOc2ccccc2)CO1
InChIInChI=1S/C15H20O4/c16-14(17)15(12-19-15)10-6-1-2-7-11-18-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)/t15-/m1/s1
InChIKeyKAJMZHFWECEDGM-OAHLLOKOSA-N
MW264.32 g/mol
LogP2.87
Rot. Bonds9

About (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid

(2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid (PubChem CID 15055389) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid
PubChem CID15055389
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid
SMILESO=C(O)[C@@]1(CCCCCCOc2ccccc2)CO1
InChIInChI=1S/C15H20O4/c16-14(17)15(12-19-15)10-6-1-2-7-11-18-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)/t15-/m1/s1
InChIKeyKAJMZHFWECEDGM-OAHLLOKOSA-N
XLogP2.87
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid?
The IUPAC name of (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid (CID 15055389) is (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid.
What is the SMILES notation for (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid?
The canonical SMILES for (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid is O=C(O)[C@@]1(CCCCCCOc2ccccc2)CO1.
What is the InChIKey of (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid?
The InChIKey is KAJMZHFWECEDGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20O4/c16-14(17)15(12-19-15)10-6-1-2-7-11-18-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)/t15-/m1/s1.
What are the key properties of (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid?
(2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-phenoxyhexyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 15055389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).