[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate

C13H23NO2 — CID 169236021

IUPAC[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate
SMILESCCC(C)(C)C1CCC(=NOC(C)=O)CC1
InChIInChI=1S/C13H23NO2/c1-5-13(3,4)11-6-8-12(9-7-11)14-16-10(2)15/h11H,5-9H2,1-4H3/b14-12-
InChIKeySYRYEPMXDCGUPX-OWBHPGMISA-N
MW225.33 g/mol
LogP3.53
Rot. Bonds3

About [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate

[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate (PubChem CID 169236021) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate.

Molecular Properties

Compound Name[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate
PubChem CID169236021
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate
SMILESCCC(C)(C)C1CCC(=NOC(C)=O)CC1
InChIInChI=1S/C13H23NO2/c1-5-13(3,4)11-6-8-12(9-7-11)14-16-10(2)15/h11H,5-9H2,1-4H3/b14-12-
InChIKeySYRYEPMXDCGUPX-OWBHPGMISA-N
XLogP3.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate?
The IUPAC name of [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate (CID 169236021) is [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate.
What is the SMILES notation for [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate?
The canonical SMILES for [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate is CCC(C)(C)C1CCC(=NOC(C)=O)CC1.
What is the InChIKey of [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate?
The InChIKey is SYRYEPMXDCGUPX-OWBHPGMISA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-13(3,4)11-6-8-12(9-7-11)14-16-10(2)15/h11H,5-9H2,1-4H3/b14-12-.
What are the key properties of [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate?
[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate has a molecular weight of 225.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] acetate is sourced from PubChem (CID 169236021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).