methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

C14H23NO3 — CID 7721895

IUPACmethyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
SMILESCCCCC[C@@H]1C/C(=N/O)C=C(C)[C@H]1C(=O)OC
InChIInChI=1S/C14H23NO3/c1-4-5-6-7-11-9-12(15-17)8-10(2)13(11)14(16)18-3/h8,11,13,17H,4-7,9H2,1-3H3/b15-12+/t11-,13-/m1/s1
InChIKeyXZYFNMUHJRGSML-RSBZHEDKSA-N
MW253.34 g/mol
LogP3.15
Rot. Bonds5

About methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate (PubChem CID 7721895) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
PubChem CID7721895
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
SMILESCCCCC[C@@H]1C/C(=N/O)C=C(C)[C@H]1C(=O)OC
InChIInChI=1S/C14H23NO3/c1-4-5-6-7-11-9-12(15-17)8-10(2)13(11)14(16)18-3/h8,11,13,17H,4-7,9H2,1-3H3/b15-12+/t11-,13-/m1/s1
InChIKeyXZYFNMUHJRGSML-RSBZHEDKSA-N
XLogP3.15
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.15
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 (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate (CID 7721895) is methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate is CCCCC[C@@H]1C/C(=N/O)C=C(C)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
The InChIKey is XZYFNMUHJRGSML-RSBZHEDKSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-5-6-7-11-9-12(15-17)8-10(2)13(11)14(16)18-3/h8,11,13,17H,4-7,9H2,1-3H3/b15-12+/t11-,13-/m1/s1.
What are the key properties of methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 7721895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).