N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide

C42H81N3O3 — CID 160798735

IUPACN-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide
SMILESC=CCCC(C(=O)NC(C)(C)C)C(C)(C)C.C=CCCC(C(=O)NC(C)(C)C)C(C)C.C=CCCC(CC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C15H29NO.C14H27NO.C13H25NO/c1-8-9-10-12(11-14(2,3)4)13(17)16-15(5,6)7;1-8-9-10-11(13(2,3)4)12(16)15-14(5,6)7;1-7-8-9-11(10(2)3)12(15)14-13(4,5)6/h8,12H,1,9-11H2,2-7H3,(H,16,17);8,11H,1,9-10H2,2-7H3,(H,15,16);7,10-11H,1,8-9H2,2-6H3,(H,14,15)
InChIKeySCTZVSLRMZYCAT-UHFFFAOYSA-N
MW676.13 g/mol
LogP10.59
Rot. Bonds14

About N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide

N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide (PubChem CID 160798735) has the molecular formula C42H81N3O3 and a molecular weight of 676.13 g/mol. Its IUPAC name is N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide
PubChem CID160798735
Molecular FormulaC42H81N3O3
Molecular Weight676.13 g/mol
Exact Mass675.63
IUPAC NameN-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide
SMILESC=CCCC(C(=O)NC(C)(C)C)C(C)(C)C.C=CCCC(C(=O)NC(C)(C)C)C(C)C.C=CCCC(CC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C15H29NO.C14H27NO.C13H25NO/c1-8-9-10-12(11-14(2,3)4)13(17)16-15(5,6)7;1-8-9-10-11(13(2,3)4)12(16)15-14(5,6)7;1-7-8-9-11(10(2)3)12(15)14-13(4,5)6/h8,12H,1,9-11H2,2-7H3,(H,16,17);8,11H,1,9-10H2,2-7H3,(H,15,16);7,10-11H,1,8-9H2,2-6H3,(H,14,15)
InChIKeySCTZVSLRMZYCAT-UHFFFAOYSA-N
XLogP10.59
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.13
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide 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 N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide?
The IUPAC name of N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide (CID 160798735) is N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide.
What is the SMILES notation for N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide?
The canonical SMILES for N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide is C=CCCC(C(=O)NC(C)(C)C)C(C)(C)C.C=CCCC(C(=O)NC(C)(C)C)C(C)C.C=CCCC(CC(C)(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide?
The InChIKey is SCTZVSLRMZYCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO.C14H27NO.C13H25NO/c1-8-9-10-12(11-14(2,3)4)13(17)16-15(5,6)7;1-8-9-10-11(13(2,3)4)12(16)15-14(5,6)7;1-7-8-9-11(10(2)3)12(15)14-13(4,5)6/h8,12H,1,9-11H2,2-7H3,(H,16,17);8,11H,1,9-10H2,2-7H3,(H,15,16);7,10-11H,1,8-9H2,2-6H3,(H,14,15).
What are the key properties of N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide?
N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide has a molecular weight of 676.13 g/mol, XLogP of 10.59, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2,2-dimethylpropyl)hex-5-enamide;N-tert-butyl-2-propan-2-ylhex-5-enamide;N,2-ditert-butylhex-5-enamide is sourced from PubChem (CID 160798735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).