oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate

C21H24O3 — CID 56924669

IUPACoxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate
SMILESO=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIInChI=1S/C21H24O3/c22-21(24-16-20-15-23-20)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20H,1,3,6-7,10,15-16H2
InChIKeyZFBCBALKAKGXMN-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.40
Rot. Bonds9

About oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate

oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate (PubChem CID 56924669) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate
PubChem CID56924669
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Nameoxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate
SMILESO=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIInChI=1S/C21H24O3/c22-21(24-16-20-15-23-20)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20H,1,3,6-7,10,15-16H2
InChIKeyZFBCBALKAKGXMN-UHFFFAOYSA-N
XLogP4.40
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.40
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 oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate?
The IUPAC name of oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate (CID 56924669) is oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate.
What is the SMILES notation for oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate?
The canonical SMILES for oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate is O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate?
The InChIKey is ZFBCBALKAKGXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c22-21(24-16-20-15-23-20)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20H,1,3,6-7,10,15-16H2.
What are the key properties of oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate?
oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate has a molecular weight of 324.42 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate is sourced from PubChem (CID 56924669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).