ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate

C14H25NO2 — CID 103277262

IUPACethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate
SMILESCCNC(C(=O)OCC)C1CC(C)=CC(C)C1
InChIInChI=1S/C14H25NO2/c1-5-15-13(14(16)17-6-2)12-8-10(3)7-11(4)9-12/h7,10,12-13,15H,5-6,8-9H2,1-4H3
InChIKeyJTXHFGXYAQOIOB-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate

ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate (PubChem CID 103277262) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate
PubChem CID103277262
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate
SMILESCCNC(C(=O)OCC)C1CC(C)=CC(C)C1
InChIInChI=1S/C14H25NO2/c1-5-15-13(14(16)17-6-2)12-8-10(3)7-11(4)9-12/h7,10,12-13,15H,5-6,8-9H2,1-4H3
InChIKeyJTXHFGXYAQOIOB-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.52
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-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate?
The IUPAC name of ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate (CID 103277262) is ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate.
What is the SMILES notation for ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate?
The canonical SMILES for ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate is CCNC(C(=O)OCC)C1CC(C)=CC(C)C1.
What is the InChIKey of ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate?
The InChIKey is JTXHFGXYAQOIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-15-13(14(16)17-6-2)12-8-10(3)7-11(4)9-12/h7,10,12-13,15H,5-6,8-9H2,1-4H3.
What are the key properties of ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate?
ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate has a molecular weight of 239.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate is sourced from PubChem (CID 103277262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).