ethyl 6-nitrosohexanoate

C8H15NO3 — CID 123851360

IUPACethyl 6-nitrosohexanoate
SMILESCCOC(=O)CCCCCN=O
InChIInChI=1S/C8H15NO3/c1-2-12-8(10)6-4-3-5-7-9-11/h2-7H2,1H3
InChIKeyZKHKVSIMMJVMMX-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.88
Rot. Bonds7

About ethyl 6-nitrosohexanoate

ethyl 6-nitrosohexanoate (PubChem CID 123851360) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 6-nitrosohexanoate.

Molecular Properties

Compound Nameethyl 6-nitrosohexanoate
PubChem CID123851360
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 6-nitrosohexanoate
SMILESCCOC(=O)CCCCCN=O
InChIInChI=1S/C8H15NO3/c1-2-12-8(10)6-4-3-5-7-9-11/h2-7H2,1H3
InChIKeyZKHKVSIMMJVMMX-UHFFFAOYSA-N
XLogP1.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.88
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

diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl decanoate;methanol
CID 161391102
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
diethyl decanedioate;propanedioic acid
CID 174518023

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitrosohexanoate?
The IUPAC name of ethyl 6-nitrosohexanoate (CID 123851360) is ethyl 6-nitrosohexanoate.
What is the SMILES notation for ethyl 6-nitrosohexanoate?
The canonical SMILES for ethyl 6-nitrosohexanoate is CCOC(=O)CCCCCN=O.
What is the InChIKey of ethyl 6-nitrosohexanoate?
The InChIKey is ZKHKVSIMMJVMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-12-8(10)6-4-3-5-7-9-11/h2-7H2,1H3.
What are the key properties of ethyl 6-nitrosohexanoate?
ethyl 6-nitrosohexanoate has a molecular weight of 173.21 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitrosohexanoate is sourced from PubChem (CID 123851360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).