2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate

C19H35NO2 — CID 71370879

IUPAC2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate
SMILESCC(C)CCN(CCOC(=O)C1CC=CCC1)CCC(C)C
InChIInChI=1S/C19H35NO2/c1-16(2)10-12-20(13-11-17(3)4)14-15-22-19(21)18-8-6-5-7-9-18/h5-6,16-18H,7-15H2,1-4H3
InChIKeyBKKSDVWAWDHWRD-UHFFFAOYSA-N
MW309.49 g/mol
LogP4.28
Rot. Bonds10

About 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate

2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate (PubChem CID 71370879) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate
PubChem CID71370879
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate
SMILESCC(C)CCN(CCOC(=O)C1CC=CCC1)CCC(C)C
InChIInChI=1S/C19H35NO2/c1-16(2)10-12-20(13-11-17(3)4)14-15-22-19(21)18-8-6-5-7-9-18/h5-6,16-18H,7-15H2,1-4H3
InChIKeyBKKSDVWAWDHWRD-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate (CID 71370879) is 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate is CC(C)CCN(CCOC(=O)C1CC=CCC1)CCC(C)C.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate?
The InChIKey is BKKSDVWAWDHWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2/c1-16(2)10-12-20(13-11-17(3)4)14-15-22-19(21)18-8-6-5-7-9-18/h5-6,16-18H,7-15H2,1-4H3.
What are the key properties of 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate?
2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate has a molecular weight of 309.49 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 71370879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).