methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate

C13H23NO3 — CID 659645

IUPACmethyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
SMILESCCCCCCC1C(=NO)CCC1C(=O)OC
InChIInChI=1S/C13H23NO3/c1-3-4-5-6-7-10-11(13(15)17-2)8-9-12(10)14-16/h10-11,16H,3-9H2,1-2H3
InChIKeyPGALRUISDKOHMZ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.99
Rot. Bonds6

About methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate

methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate (PubChem CID 659645) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
PubChem CID659645
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
SMILESCCCCCCC1C(=NO)CCC1C(=O)OC
InChIInChI=1S/C13H23NO3/c1-3-4-5-6-7-10-11(13(15)17-2)8-9-12(10)14-16/h10-11,16H,3-9H2,1-2H3
InChIKeyPGALRUISDKOHMZ-UHFFFAOYSA-N
XLogP2.99
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.99
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': '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 methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate?
The IUPAC name of methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate (CID 659645) is methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate is CCCCCCC1C(=NO)CCC1C(=O)OC.
What is the InChIKey of methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate?
The InChIKey is PGALRUISDKOHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-4-5-6-7-10-11(13(15)17-2)8-9-12(10)14-16/h10-11,16H,3-9H2,1-2H3.
What are the key properties of methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate?
methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate is sourced from PubChem (CID 659645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).