ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate

C14H25NO2 — CID 103522657

IUPACethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCC=C(C)C)C1
InChIInChI=1S/C14H25NO2/c1-4-17-14(16)12-6-5-7-13(10-12)15-9-8-11(2)3/h8,12-13,15H,4-7,9-10H2,1-3H3
InChIKeyPQHZKJSBQNZNFT-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.66
Rot. Bonds5

About ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate

ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate (PubChem CID 103522657) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate
PubChem CID103522657
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCC=C(C)C)C1
InChIInChI=1S/C14H25NO2/c1-4-17-14(16)12-6-5-7-13(10-12)15-9-8-11(2)3/h8,12-13,15H,4-7,9-10H2,1-3H3
InChIKeyPQHZKJSBQNZNFT-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate (CID 103522657) is ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NCC=C(C)C)C1.
What is the InChIKey of ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate?
The InChIKey is PQHZKJSBQNZNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-17-14(16)12-6-5-7-13(10-12)15-9-8-11(2)3/h8,12-13,15H,4-7,9-10H2,1-3H3.
What are the key properties of ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate?
ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 103522657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).