ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate

C13H15NO5 — CID 130434963

IUPACethyl 4-(4-formyl-3-nitrosophenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(C=O)c(N=O)c1
InChIInChI=1S/C13H15NO5/c1-2-18-13(16)4-3-7-19-11-6-5-10(9-15)12(8-11)14-17/h5-6,8-9H,2-4,7H2,1H3
InChIKeySYVXGQKQNCZHNJ-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.62
Rot. Bonds8

About ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate

ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate (PubChem CID 130434963) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-formyl-3-nitrosophenoxy)butanoate
PubChem CID130434963
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameethyl 4-(4-formyl-3-nitrosophenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(C=O)c(N=O)c1
InChIInChI=1S/C13H15NO5/c1-2-18-13(16)4-3-7-19-11-6-5-10(9-15)12(8-11)14-17/h5-6,8-9H,2-4,7H2,1H3
InChIKeySYVXGQKQNCZHNJ-UHFFFAOYSA-N
XLogP2.62
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
ethyl 4-(3-hydroxy-4-methanehydrazonoylphenoxy)butanoate
CID 168529079
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
CID 19603699
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
N-ethyl-4-(4-formyl-3-methylphenoxy)butanamide
CID 59122301
5-(3-hydroxypropoxy)-2-nitrosobenzaldehyde
CID 89174165
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
4-butoxy-2-ethylbenzaldehyde
CID 89039391

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate?
The IUPAC name of ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate (CID 130434963) is ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate.
What is the SMILES notation for ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate?
The canonical SMILES for ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate is CCOC(=O)CCCOc1ccc(C=O)c(N=O)c1.
What is the InChIKey of ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate?
The InChIKey is SYVXGQKQNCZHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-18-13(16)4-3-7-19-11-6-5-10(9-15)12(8-11)14-17/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate?
ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate has a molecular weight of 265.26 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate is sourced from PubChem (CID 130434963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).