(methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate

C11H19NO4 — CID 129169154

IUPAC(methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate
SMILESC=NOC(=O)COCC1CCC(CO)CC1
InChIInChI=1S/C11H19NO4/c1-12-16-11(14)8-15-7-10-4-2-9(6-13)3-5-10/h9-10,13H,1-8H2
InChIKeyKJQOUWWJFNMVIN-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.96
Rot. Bonds6

About (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate

(methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate (PubChem CID 129169154) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate.

Molecular Properties

Compound Name(methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate
PubChem CID129169154
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate
SMILESC=NOC(=O)COCC1CCC(CO)CC1
InChIInChI=1S/C11H19NO4/c1-12-16-11(14)8-15-7-10-4-2-9(6-13)3-5-10/h9-10,13H,1-8H2
InChIKeyKJQOUWWJFNMVIN-UHFFFAOYSA-N
XLogP0.96
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate?
The IUPAC name of (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate (CID 129169154) is (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate.
What is the SMILES notation for (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate?
The canonical SMILES for (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate is C=NOC(=O)COCC1CCC(CO)CC1.
What is the InChIKey of (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate?
The InChIKey is KJQOUWWJFNMVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-12-16-11(14)8-15-7-10-4-2-9(6-13)3-5-10/h9-10,13H,1-8H2.
What are the key properties of (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate?
(methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate has a molecular weight of 229.28 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate is sourced from PubChem (CID 129169154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).