oxan-2-ylmethyl 4-phenoxybutanoate

C16H22O4 — CID 78788814

IUPACoxan-2-ylmethyl 4-phenoxybutanoate
SMILESO=C(CCCOc1ccccc1)OCC1CCCCO1
InChIInChI=1S/C16H22O4/c17-16(20-13-15-9-4-5-11-19-15)10-6-12-18-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2
InChIKeyHTVVWTVWOMUPRL-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.96
Rot. Bonds7

About oxan-2-ylmethyl 4-phenoxybutanoate

oxan-2-ylmethyl 4-phenoxybutanoate (PubChem CID 78788814) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is oxan-2-ylmethyl 4-phenoxybutanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 4-phenoxybutanoate
PubChem CID78788814
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameoxan-2-ylmethyl 4-phenoxybutanoate
SMILESO=C(CCCOc1ccccc1)OCC1CCCCO1
InChIInChI=1S/C16H22O4/c17-16(20-13-15-9-4-5-11-19-15)10-6-12-18-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2
InChIKeyHTVVWTVWOMUPRL-UHFFFAOYSA-N
XLogP2.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-ylmethyl 3-phenylsulfanylpropanoate
CID 78788879
oxolan-2-ylmethyl 3-(4-aminophenoxy)propanoate
CID 61308131
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 4-thiophen-2-ylbutanoate
CID 78790137
oxan-2-ylmethyl 2-(4-bromophenoxy)acetate
CID 78769379
1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695874
1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695857
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532
oxan-2-ylmethyl 2-(4-acetylphenoxy)acetate
CID 86976925
oxolan-2-ylmethyl 3-aminopropanoate
CID 22321347
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 4-phenoxybutanoate?
The IUPAC name of oxan-2-ylmethyl 4-phenoxybutanoate (CID 78788814) is oxan-2-ylmethyl 4-phenoxybutanoate.
What is the SMILES notation for oxan-2-ylmethyl 4-phenoxybutanoate?
The canonical SMILES for oxan-2-ylmethyl 4-phenoxybutanoate is O=C(CCCOc1ccccc1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 4-phenoxybutanoate?
The InChIKey is HTVVWTVWOMUPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c17-16(20-13-15-9-4-5-11-19-15)10-6-12-18-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2.
What are the key properties of oxan-2-ylmethyl 4-phenoxybutanoate?
oxan-2-ylmethyl 4-phenoxybutanoate has a molecular weight of 278.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 4-phenoxybutanoate is sourced from PubChem (CID 78788814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).