N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide

C42H77N3O6 — CID 158236549

IUPACN-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide
SMILESC=CCOC(CC(=C)C)C(=O)NC(C)(C)C.C=CCOC(CC(C)(C)C)C(=O)NC(C)(C)C.C=CCOC(CC1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H27NO2.C14H27NO2.C13H23NO2/c1-5-10-18-13(11-12-8-6-7-9-12)14(17)16-15(2,3)4;1-8-9-17-11(10-13(2,3)4)12(16)15-14(5,6)7;1-7-8-16-11(9-10(2)3)12(15)14-13(4,5)6/h5,12-13H,1,6-11H2,2-4H3,(H,16,17);8,11H,1,9-10H2,2-7H3,(H,15,16);7,11H,1-2,8-9H2,3-6H3,(H,14,15)
InChIKeyGFAMIYJYPRMCSV-UHFFFAOYSA-N
MW720.09 g/mol
LogP8.40
Rot. Bonds17

About N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide

N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide (PubChem CID 158236549) has the molecular formula C42H77N3O6 and a molecular weight of 720.09 g/mol. Its IUPAC name is N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide.

Molecular Properties

Compound NameN-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide
PubChem CID158236549
Molecular FormulaC42H77N3O6
Molecular Weight720.09 g/mol
Exact Mass719.58
IUPAC NameN-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide
SMILESC=CCOC(CC(=C)C)C(=O)NC(C)(C)C.C=CCOC(CC(C)(C)C)C(=O)NC(C)(C)C.C=CCOC(CC1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H27NO2.C14H27NO2.C13H23NO2/c1-5-10-18-13(11-12-8-6-7-9-12)14(17)16-15(2,3)4;1-8-9-17-11(10-13(2,3)4)12(16)15-14(5,6)7;1-7-8-16-11(9-10(2)3)12(15)14-13(4,5)6/h5,12-13H,1,6-11H2,2-4H3,(H,16,17);8,11H,1,9-10H2,2-7H3,(H,15,16);7,11H,1-2,8-9H2,3-6H3,(H,14,15)
InChIKeyGFAMIYJYPRMCSV-UHFFFAOYSA-N
XLogP8.40
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.09
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide?
The IUPAC name of N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide (CID 158236549) is N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide.
What is the SMILES notation for N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide?
The canonical SMILES for N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide is C=CCOC(CC(=C)C)C(=O)NC(C)(C)C.C=CCOC(CC(C)(C)C)C(=O)NC(C)(C)C.C=CCOC(CC1CCCC1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide?
The InChIKey is GFAMIYJYPRMCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2.C14H27NO2.C13H23NO2/c1-5-10-18-13(11-12-8-6-7-9-12)14(17)16-15(2,3)4;1-8-9-17-11(10-13(2,3)4)12(16)15-14(5,6)7;1-7-8-16-11(9-10(2)3)12(15)14-13(4,5)6/h5,12-13H,1,6-11H2,2-4H3,(H,16,17);8,11H,1,9-10H2,2-7H3,(H,15,16);7,11H,1-2,8-9H2,3-6H3,(H,14,15).
What are the key properties of N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide?
N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide has a molecular weight of 720.09 g/mol, XLogP of 8.40, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide;N-tert-butyl-4,4-dimethyl-2-prop-2-enoxypentanamide;N-tert-butyl-4-methyl-2-prop-2-enoxypent-4-enamide is sourced from PubChem (CID 158236549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).