propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate

C15H27NO2 — CID 126746588

IUPACpropyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate
SMILESCCCOC(=O)C(CC1=CCC(C)C(C)C1)NC
InChIInChI=1S/C15H27NO2/c1-5-8-18-15(17)14(16-4)10-13-7-6-11(2)12(3)9-13/h7,11-12,14,16H,5-6,8-10H2,1-4H3
InChIKeyQCGFWNZPHVLZLG-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.91
Rot. Bonds6

About propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate

propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate (PubChem CID 126746588) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate.

Molecular Properties

Compound Namepropyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate
PubChem CID126746588
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namepropyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate
SMILESCCCOC(=O)C(CC1=CCC(C)C(C)C1)NC
InChIInChI=1S/C15H27NO2/c1-5-8-18-15(17)14(16-4)10-13-7-6-11(2)12(3)9-13/h7,11-12,14,16H,5-6,8-10H2,1-4H3
InChIKeyQCGFWNZPHVLZLG-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.91
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 propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate?
The IUPAC name of propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate (CID 126746588) is propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate.
What is the SMILES notation for propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate?
The canonical SMILES for propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate is CCCOC(=O)C(CC1=CCC(C)C(C)C1)NC.
What is the InChIKey of propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate?
The InChIKey is QCGFWNZPHVLZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-8-18-15(17)14(16-4)10-13-7-6-11(2)12(3)9-13/h7,11-12,14,16H,5-6,8-10H2,1-4H3.
What are the key properties of propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate?
propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate has a molecular weight of 253.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate is sourced from PubChem (CID 126746588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).