methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate

C13H23NO3 — CID 6364849

IUPACmethyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
SMILESCCCCCCC1/C(=N\O)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/b14-12-
InChIKeyPGALRUISDKOHMZ-OWBHPGMISA-N
MW241.33 g/mol
LogP2.99
Rot. Bonds6

About methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate

methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate (PubChem CID 6364849) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
PubChem CID6364849
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
SMILESCCCCCCC1/C(=N\O)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/b14-12-
InChIKeyPGALRUISDKOHMZ-OWBHPGMISA-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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Related Compounds

trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
CID 7530183
7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid
CID 88633091
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
3-oxo-2-pentylcyclopentane-1-carboxylate
CID 21443730
7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11875331
7-[(1S,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 124867916
methyl 2-[(1S,2S)-3-acetyloxyimino-2-pentylcyclopentyl]acetate
CID 124867076
methyl 2-[(1R,2R,3E)-3-acetyloxyimino-2-pentylcyclopentyl]acetate
CID 7074886
N-(2-dodecylcyclohexylidene)hydroxylamine
CID 2729436
methyl 2-dodecylpyrrolidine-1-carboxylate
CID 175232905
trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate
CID 177480938
methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
CID 7721895

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate?
The IUPAC name of methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate (CID 6364849) is methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate?
The canonical SMILES for methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate is CCCCCCC1/C(=N\O)CCC1C(=O)OC.
What is the InChIKey of methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate?
The InChIKey is PGALRUISDKOHMZ-OWBHPGMISA-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/b14-12-.
What are the key properties of methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate?
methyl (3Z)-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 (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate is sourced from PubChem (CID 6364849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).