ethyl 2-nitrosoheptanoate

C9H17NO3 — CID 54348617

IUPACethyl 2-nitrosoheptanoate
SMILESCCCCCC(N=O)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-3-5-6-7-8(10-12)9(11)13-4-2/h8H,3-7H2,1-2H3
InChIKeyUEBSGJCBSPHVQN-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.26
Rot. Bonds7

About ethyl 2-nitrosoheptanoate

ethyl 2-nitrosoheptanoate (PubChem CID 54348617) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 2-nitrosoheptanoate.

Molecular Properties

Compound Nameethyl 2-nitrosoheptanoate
PubChem CID54348617
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 2-nitrosoheptanoate
SMILESCCCCCC(N=O)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-3-5-6-7-8(10-12)9(11)13-4-2/h8H,3-7H2,1-2H3
InChIKeyUEBSGJCBSPHVQN-UHFFFAOYSA-N
XLogP2.26
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-isocyanatohexanoate
CID 86762632
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-hexyloctanoate
CID 18373010
ethyl (2R)-2-fluoroheptanoate
CID 102068873
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 2-ethyldocosanoate
CID 175304380
1-ethoxy-1-nitrosotetradecane
CID 174268617
methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatononanoate
CID 141217801
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2,6-diisocyanatohexanoate
CID 10013919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitrosoheptanoate?
The IUPAC name of ethyl 2-nitrosoheptanoate (CID 54348617) is ethyl 2-nitrosoheptanoate.
What is the SMILES notation for ethyl 2-nitrosoheptanoate?
The canonical SMILES for ethyl 2-nitrosoheptanoate is CCCCCC(N=O)C(=O)OCC.
What is the InChIKey of ethyl 2-nitrosoheptanoate?
The InChIKey is UEBSGJCBSPHVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-5-6-7-8(10-12)9(11)13-4-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-nitrosoheptanoate?
ethyl 2-nitrosoheptanoate has a molecular weight of 187.24 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitrosoheptanoate is sourced from PubChem (CID 54348617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).