methyl 5-phenylmethoxypentanoate

C13H18O3 — CID 561762

IUPACmethyl 5-phenylmethoxypentanoate
SMILESCOC(=O)CCCCOCc1ccccc1
InChIInChI=1S/C13H18O3/c1-15-13(14)9-5-6-10-16-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyMEOZGFLFCCOURF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.55
Rot. Bonds7

About methyl 5-phenylmethoxypentanoate

methyl 5-phenylmethoxypentanoate (PubChem CID 561762) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 5-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl 5-phenylmethoxypentanoate
PubChem CID561762
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 5-phenylmethoxypentanoate
SMILESCOC(=O)CCCCOCc1ccccc1
InChIInChI=1S/C13H18O3/c1-15-13(14)9-5-6-10-16-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyMEOZGFLFCCOURF-UHFFFAOYSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.55
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 methyl 5-phenylmethoxypentanoate?
The IUPAC name of methyl 5-phenylmethoxypentanoate (CID 561762) is methyl 5-phenylmethoxypentanoate.
What is the SMILES notation for methyl 5-phenylmethoxypentanoate?
The canonical SMILES for methyl 5-phenylmethoxypentanoate is COC(=O)CCCCOCc1ccccc1.
What is the InChIKey of methyl 5-phenylmethoxypentanoate?
The InChIKey is MEOZGFLFCCOURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-15-13(14)9-5-6-10-16-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of methyl 5-phenylmethoxypentanoate?
methyl 5-phenylmethoxypentanoate has a molecular weight of 222.28 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenylmethoxypentanoate is sourced from PubChem (CID 561762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).