ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate

C18H31NO2 — CID 103276604

IUPACethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCC2CC(C)=CC(C)C2)CC1
InChIInChI=1S/C18H31NO2/c1-4-21-18(20)16-5-7-17(8-6-16)19-12-15-10-13(2)9-14(3)11-15/h9,13,15-17,19H,4-8,10-12H2,1-3H3
InChIKeyLFKUEWARMXNOOR-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.69
Rot. Bonds5

About ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate

ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate (PubChem CID 103276604) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate
PubChem CID103276604
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nameethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCC2CC(C)=CC(C)C2)CC1
InChIInChI=1S/C18H31NO2/c1-4-21-18(20)16-5-7-17(8-6-16)19-12-15-10-13(2)9-14(3)11-15/h9,13,15-17,19H,4-8,10-12H2,1-3H3
InChIKeyLFKUEWARMXNOOR-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.69
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 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate (CID 103276604) is ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCC2CC(C)=CC(C)C2)CC1.
What is the InChIKey of ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is LFKUEWARMXNOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-21-18(20)16-5-7-17(8-6-16)19-12-15-10-13(2)9-14(3)11-15/h9,13,15-17,19H,4-8,10-12H2,1-3H3.
What are the key properties of ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate?
ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 293.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 103276604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).