N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide

C39H75N3O6 — CID 161380208

IUPACN-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide
SMILESC=CCOC(C(=O)NC(C)(C)C)C(C)(C)C.C=CCOC(C(=O)NC(C)(C)C)C(C)C.C=CCOC(CC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C14H27NO2.C13H25NO2.C12H23NO2/c1-8-9-17-11(10-13(2,3)4)12(16)15-14(5,6)7;1-8-9-16-10(12(2,3)4)11(15)14-13(5,6)7;1-7-8-15-10(9(2)3)11(14)13-12(4,5)6/h8,11H,1,9-10H2,2-7H3,(H,15,16);8,10H,1,9H2,2-7H3,(H,14,15);7,9-10H,1,8H2,2-6H3,(H,13,14)
InChIKeyVRPUDIKDHFEIFH-UHFFFAOYSA-N
MW682.04 g/mol
LogP7.56
Rot. Bonds14

About N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide

N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide (PubChem CID 161380208) has the molecular formula C39H75N3O6 and a molecular weight of 682.04 g/mol. Its IUPAC name is N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide.

Molecular Properties

Compound NameN-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide
PubChem CID161380208
Molecular FormulaC39H75N3O6
Molecular Weight682.04 g/mol
Exact Mass681.57
IUPAC NameN-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide
SMILESC=CCOC(C(=O)NC(C)(C)C)C(C)(C)C.C=CCOC(C(=O)NC(C)(C)C)C(C)C.C=CCOC(CC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C14H27NO2.C13H25NO2.C12H23NO2/c1-8-9-17-11(10-13(2,3)4)12(16)15-14(5,6)7;1-8-9-16-10(12(2,3)4)11(15)14-13(5,6)7;1-7-8-15-10(9(2)3)11(14)13-12(4,5)6/h8,11H,1,9-10H2,2-7H3,(H,15,16);8,10H,1,9H2,2-7H3,(H,14,15);7,9-10H,1,8H2,2-6H3,(H,13,14)
InChIKeyVRPUDIKDHFEIFH-UHFFFAOYSA-N
XLogP7.56
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.04
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-cyclobutyl-2-propoxypropanamide;N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;bis(N-tert-butyl-4,4-dimethyl-2-propoxypentanamide);N-tert-butyl-3-(2-methylcyclopropyl)-2-propoxypropanamide;N-tert-butyl-3-methyl-2-propoxybutanamide
CID 158585010
N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-3-cyclopropyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3,3-dimethyl-2-propoxybutanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide;N-tert-butyl-3-methyl-2-propoxybutanamide
CID 159183921
3-methyl-2-prop-2-enoxybutanoic acid
CID 43128752
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CID 20790215
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CID 160798735
N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide
CID 159265248
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929
2,2,7-trimethyl-5-prop-2-enoxyoct-7-en-4-one
CID 59143620
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide?
The IUPAC name of N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide (CID 161380208) is N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide.
What is the SMILES notation for N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide?
The canonical SMILES for N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide is C=CCOC(C(=O)NC(C)(C)C)C(C)(C)C.C=CCOC(C(=O)NC(C)(C)C)C(C)C.C=CCOC(CC(C)(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide?
The InChIKey is VRPUDIKDHFEIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2.C13H25NO2.C12H23NO2/c1-8-9-17-11(10-13(2,3)4)12(16)15-14(5,6)7;1-8-9-16-10(12(2,3)4)11(15)14-13(5,6)7;1-7-8-15-10(9(2)3)11(14)13-12(4,5)6/h8,11H,1,9-10H2,2-7H3,(H,15,16);8,10H,1,9H2,2-7H3,(H,14,15);7,9-10H,1,8H2,2-6H3,(H,13,14).
What are the key properties of N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide?
N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide has a molecular weight of 682.04 g/mol, XLogP of 7.56, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,3-dimethyl-2-prop-2-enoxybutanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-3-methyl-2-prop-2-enoxybutanamide is sourced from PubChem (CID 161380208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).