methyl 2-cyano-5-phenylmethoxypentanoate

C14H17NO3 — CID 102226859

IUPACmethyl 2-cyano-5-phenylmethoxypentanoate
SMILESCOC(=O)C(C#N)CCCOCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-17-14(16)13(10-15)8-5-9-18-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-9,11H2,1H3
InChIKeyOCKOYQIFXJUSIN-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.30
Rot. Bonds7

About methyl 2-cyano-5-phenylmethoxypentanoate

methyl 2-cyano-5-phenylmethoxypentanoate (PubChem CID 102226859) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 2-cyano-5-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-phenylmethoxypentanoate
PubChem CID102226859
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-cyano-5-phenylmethoxypentanoate
SMILESCOC(=O)C(C#N)CCCOCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-17-14(16)13(10-15)8-5-9-18-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-9,11H2,1H3
InChIKeyOCKOYQIFXJUSIN-UHFFFAOYSA-N
XLogP2.30
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.30
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

dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate
CID 122365191
methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 156849952
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate
CID 11361143
(4-hydroperoxy-4-methoxybutoxy)methylbenzene
CID 102051032

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-phenylmethoxypentanoate?
The IUPAC name of methyl 2-cyano-5-phenylmethoxypentanoate (CID 102226859) is methyl 2-cyano-5-phenylmethoxypentanoate.
What is the SMILES notation for methyl 2-cyano-5-phenylmethoxypentanoate?
The canonical SMILES for methyl 2-cyano-5-phenylmethoxypentanoate is COC(=O)C(C#N)CCCOCc1ccccc1.
What is the InChIKey of methyl 2-cyano-5-phenylmethoxypentanoate?
The InChIKey is OCKOYQIFXJUSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-17-14(16)13(10-15)8-5-9-18-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-9,11H2,1H3.
What are the key properties of methyl 2-cyano-5-phenylmethoxypentanoate?
methyl 2-cyano-5-phenylmethoxypentanoate has a molecular weight of 247.29 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-phenylmethoxypentanoate is sourced from PubChem (CID 102226859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).