(E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide

C42H81N3O3 — CID 162055397

IUPAC(E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide
SMILESC/C=C/CC(C(=O)NC(C)(C)C)C(C)(C)C.C/C=C/CC(C(=O)NC(C)(C)C)C(C)C.C/C=C/CC(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/h8-9,12H,10-11H2,1-7H3,(H,16,17);8-9,11H,10H2,1-7H3,(H,15,16);7-8,10-11H,9H2,1-6H3,(H,14,15)/b2*9-8+;8-7+
InChIKeyYZCLTPCXOLFESF-FSCHSRLTSA-N
MW676.13 g/mol
LogP10.59
Rot. Bonds11

About (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide

(E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide (PubChem CID 162055397) has the molecular formula C42H81N3O3 and a molecular weight of 676.13 g/mol. Its IUPAC name is (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide
PubChem CID162055397
Molecular FormulaC42H81N3O3
Molecular Weight676.13 g/mol
Exact Mass675.63
IUPAC Name(E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide
SMILESC/C=C/CC(C(=O)NC(C)(C)C)C(C)(C)C.C/C=C/CC(C(=O)NC(C)(C)C)C(C)C.C/C=C/CC(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/h8-9,12H,10-11H2,1-7H3,(H,16,17);8-9,11H,10H2,1-7H3,(H,15,16);7-8,10-11H,9H2,1-6H3,(H,14,15)/b2*9-8+;8-7+
InChIKeyYZCLTPCXOLFESF-FSCHSRLTSA-N
XLogP10.59
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide?
The IUPAC name of (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide (CID 162055397) is (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide.
What is the SMILES notation for (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide?
The canonical SMILES for (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide is C/C=C/CC(C(=O)NC(C)(C)C)C(C)(C)C.C/C=C/CC(C(=O)NC(C)(C)C)C(C)C.C/C=C/CC(CC(C)(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide?
The InChIKey is YZCLTPCXOLFESF-FSCHSRLTSA-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/h8-9,12H,10-11H2,1-7H3,(H,16,17);8-9,11H,10H2,1-7H3,(H,15,16);7-8,10-11H,9H2,1-6H3,(H,14,15)/b2*9-8+;8-7+.
What are the key properties of (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide?
(E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide has a molecular weight of 676.13 g/mol, XLogP of 10.59, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-2-(2,2-dimethylpropyl)hex-4-enamide;(E)-N-tert-butyl-2-propan-2-ylhex-4-enamide;(E)-N,2-ditert-butylhex-4-enamide is sourced from PubChem (CID 162055397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).