methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate

C22H33NO3 — CID 44592657

IUPACmethyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)C(C)(C)C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H33NO3/c1-7-9-11-16(10-8-2)19(23-21(25)22(3,4)5)17-12-14-18(15-13-17)20(24)26-6/h11-15,19H,7-10H2,1-6H3,(H,23,25)/b16-11+/t19-/m1/s1
InChIKeyRMLWMIFCPNWELL-KZIRBZLESA-N
MW359.51 g/mol
LogP5.20
Rot. Bonds8

About methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate

methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate (PubChem CID 44592657) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate
PubChem CID44592657
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Namemethyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)C(C)(C)C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H33NO3/c1-7-9-11-16(10-8-2)19(23-21(25)22(3,4)5)17-12-14-18(15-13-17)20(24)26-6/h11-15,19H,7-10H2,1-6H3,(H,23,25)/b16-11+/t19-/m1/s1
InChIKeyRMLWMIFCPNWELL-KZIRBZLESA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate (CID 44592657) is methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate is CCC/C=C(\CCC)[C@@H](NC(=O)C(C)(C)C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate?
The InChIKey is RMLWMIFCPNWELL-KZIRBZLESA-N. The full InChI is InChI=1S/C22H33NO3/c1-7-9-11-16(10-8-2)19(23-21(25)22(3,4)5)17-12-14-18(15-13-17)20(24)26-6/h11-15,19H,7-10H2,1-6H3,(H,23,25)/b16-11+/t19-/m1/s1.
What are the key properties of methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate?
methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate has a molecular weight of 359.51 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate is sourced from PubChem (CID 44592657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).