oxan-4-yl 5-(4-bromophenyl)pentanoate

C16H21BrO3 — CID 91646615

IUPACoxan-4-yl 5-(4-bromophenyl)pentanoate
SMILESO=C(CCCCc1ccc(Br)cc1)OC1CCOCC1
InChIInChI=1S/C16H21BrO3/c17-14-7-5-13(6-8-14)3-1-2-4-16(18)20-15-9-11-19-12-10-15/h5-8,15H,1-4,9-12H2
InChIKeyJXXXNTGNGVIKHW-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.88
Rot. Bonds6

About oxan-4-yl 5-(4-bromophenyl)pentanoate

oxan-4-yl 5-(4-bromophenyl)pentanoate (PubChem CID 91646615) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is oxan-4-yl 5-(4-bromophenyl)pentanoate.

Molecular Properties

Compound Nameoxan-4-yl 5-(4-bromophenyl)pentanoate
PubChem CID91646615
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Nameoxan-4-yl 5-(4-bromophenyl)pentanoate
SMILESO=C(CCCCc1ccc(Br)cc1)OC1CCOCC1
InChIInChI=1S/C16H21BrO3/c17-14-7-5-13(6-8-14)3-1-2-4-16(18)20-15-9-11-19-12-10-15/h5-8,15H,1-4,9-12H2
InChIKeyJXXXNTGNGVIKHW-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 5-(4-bromophenyl)pentanoate?
The IUPAC name of oxan-4-yl 5-(4-bromophenyl)pentanoate (CID 91646615) is oxan-4-yl 5-(4-bromophenyl)pentanoate.
What is the SMILES notation for oxan-4-yl 5-(4-bromophenyl)pentanoate?
The canonical SMILES for oxan-4-yl 5-(4-bromophenyl)pentanoate is O=C(CCCCc1ccc(Br)cc1)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 5-(4-bromophenyl)pentanoate?
The InChIKey is JXXXNTGNGVIKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c17-14-7-5-13(6-8-14)3-1-2-4-16(18)20-15-9-11-19-12-10-15/h5-8,15H,1-4,9-12H2.
What are the key properties of oxan-4-yl 5-(4-bromophenyl)pentanoate?
oxan-4-yl 5-(4-bromophenyl)pentanoate has a molecular weight of 341.25 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 5-(4-bromophenyl)pentanoate is sourced from PubChem (CID 91646615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).