ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate

C13H21NO3 — CID 10800026

IUPACethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate
SMILESC=CCCCC1(C(=O)OCC)CCC/C1=N\O
InChIInChI=1S/C13H21NO3/c1-3-5-6-9-13(12(15)17-4-2)10-7-8-11(13)14-16/h3,16H,1,4-10H2,2H3/b14-11+
InChIKeyZIGHAOLGHGCNPL-SDNWHVSQSA-N
MW239.31 g/mol
LogP2.91
Rot. Bonds6

About ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate

ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate (PubChem CID 10800026) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate
PubChem CID10800026
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate
SMILESC=CCCCC1(C(=O)OCC)CCC/C1=N\O
InChIInChI=1S/C13H21NO3/c1-3-5-6-9-13(12(15)17-4-2)10-7-8-11(13)14-16/h3,16H,1,4-10H2,2H3/b14-11+
InChIKeyZIGHAOLGHGCNPL-SDNWHVSQSA-N
XLogP2.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate (CID 10800026) is ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate is C=CCCCC1(C(=O)OCC)CCC/C1=N\O.
What is the InChIKey of ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate?
The InChIKey is ZIGHAOLGHGCNPL-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-6-9-13(12(15)17-4-2)10-7-8-11(13)14-16/h3,16H,1,4-10H2,2H3/b14-11+.
What are the key properties of ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate?
ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxyimino-1-pent-4-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 10800026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).