ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate

C13H23NO2 — CID 170760653

IUPACethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate
SMILESC=C1CC(NCC(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C13H23NO2/c1-5-16-12(15)9-14-11-6-10(2)7-13(3,4)8-11/h11,14H,2,5-9H2,1,3-4H3
InChIKeyVYKMWKLXLOISPR-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate

ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate (PubChem CID 170760653) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate
PubChem CID170760653
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate
SMILESC=C1CC(NCC(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C13H23NO2/c1-5-16-12(15)9-14-11-6-10(2)7-13(3,4)8-11/h11,14H,2,5-9H2,1,3-4H3
InChIKeyVYKMWKLXLOISPR-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate?
The IUPAC name of ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate (CID 170760653) is ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate is C=C1CC(NCC(=O)OCC)CC(C)(C)C1.
What is the InChIKey of ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate?
The InChIKey is VYKMWKLXLOISPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-16-12(15)9-14-11-6-10(2)7-13(3,4)8-11/h11,14H,2,5-9H2,1,3-4H3.
What are the key properties of ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate?
ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate has a molecular weight of 225.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate is sourced from PubChem (CID 170760653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).