ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate

C16H22N4O3 — CID 22103428

IUPACethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(C)cc(-c2nnn(C)n2)cc1C
InChIInChI=1S/C16H22N4O3/c1-5-22-14(21)7-6-8-23-15-11(2)9-13(10-12(15)3)16-17-19-20(4)18-16/h9-10H,5-8H2,1-4H3
InChIKeyOBXBRUCWOHDNGC-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.22
Rot. Bonds7

About ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate

ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate (PubChem CID 22103428) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate
PubChem CID22103428
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nameethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(C)cc(-c2nnn(C)n2)cc1C
InChIInChI=1S/C16H22N4O3/c1-5-22-14(21)7-6-8-23-15-11(2)9-13(10-12(15)3)16-17-19-20(4)18-16/h9-10H,5-8H2,1-4H3
InChIKeyOBXBRUCWOHDNGC-UHFFFAOYSA-N
XLogP2.22
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione
CID 57208035
methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate
CID 22103391
2-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanamide
CID 67638482
3-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-6-methylpyridazine
CID 15954642
ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate
CID 23559158
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
CID 60599335
ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate
CID 58042951

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate (CID 22103428) is ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate is CCOC(=O)CCCOc1c(C)cc(-c2nnn(C)n2)cc1C.
What is the InChIKey of ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate?
The InChIKey is OBXBRUCWOHDNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-5-22-14(21)7-6-8-23-15-11(2)9-13(10-12(15)3)16-17-19-20(4)18-16/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate?
ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate has a molecular weight of 318.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate is sourced from PubChem (CID 22103428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).