ethyl 5-methyl-5-nitrosohexanoate

C9H17NO3 — CID 155052190

IUPACethyl 5-methyl-5-nitrosohexanoate
SMILESCCOC(=O)CCCC(C)(C)N=O
InChIInChI=1S/C9H17NO3/c1-4-13-8(11)6-5-7-9(2,3)10-12/h4-7H2,1-3H3
InChIKeyWXBRWFHNTWIZRY-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.26
Rot. Bonds6

About ethyl 5-methyl-5-nitrosohexanoate

ethyl 5-methyl-5-nitrosohexanoate (PubChem CID 155052190) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 5-methyl-5-nitrosohexanoate.

Molecular Properties

Compound Nameethyl 5-methyl-5-nitrosohexanoate
PubChem CID155052190
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 5-methyl-5-nitrosohexanoate
SMILESCCOC(=O)CCCC(C)(C)N=O
InChIInChI=1S/C9H17NO3/c1-4-13-8(11)6-5-7-9(2,3)10-12/h4-7H2,1-3H3
InChIKeyWXBRWFHNTWIZRY-UHFFFAOYSA-N
XLogP2.26
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methyl-5-propyloctanoate
CID 134441351
diethyl hexanedioate
CID 160747628
ethyl 5,5-dimethyl-6-oxooctanoate
CID 101191402
ethyl 5,5,5-triethoxypentanoate
CID 14860744
(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid
CID 58434631
diethyl icosanedioate
CID 5058538
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198
diethyl 2,2-diethylhexanedioate
CID 138680184
ethyl 5-acetyl-5-bromo-6-oxoheptanoate
CID 24770456
ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 6-nitrosohexanoate
CID 123851360

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-5-nitrosohexanoate?
The IUPAC name of ethyl 5-methyl-5-nitrosohexanoate (CID 155052190) is ethyl 5-methyl-5-nitrosohexanoate.
What is the SMILES notation for ethyl 5-methyl-5-nitrosohexanoate?
The canonical SMILES for ethyl 5-methyl-5-nitrosohexanoate is CCOC(=O)CCCC(C)(C)N=O.
What is the InChIKey of ethyl 5-methyl-5-nitrosohexanoate?
The InChIKey is WXBRWFHNTWIZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-13-8(11)6-5-7-9(2,3)10-12/h4-7H2,1-3H3.
What are the key properties of ethyl 5-methyl-5-nitrosohexanoate?
ethyl 5-methyl-5-nitrosohexanoate has a molecular weight of 187.24 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-5-nitrosohexanoate is sourced from PubChem (CID 155052190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).