N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide

C11H21NO5 — CID 19354110

IUPACN-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(CC)C(OOCC)OOCC
InChIInChI=1S/C11H21NO5/c1-5-9(12-10(13)6-2)11(16-14-7-3)17-15-8-4/h6,9,11H,2,5,7-8H2,1,3-4H3,(H,12,13)
InChIKeyNOPKOHHORKFNJX-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.33
Rot. Bonds10

About N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide

N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide (PubChem CID 19354110) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide
PubChem CID19354110
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC NameN-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(CC)C(OOCC)OOCC
InChIInChI=1S/C11H21NO5/c1-5-9(12-10(13)6-2)11(16-14-7-3)17-15-8-4/h6,9,11H,2,5,7-8H2,1,3-4H3,(H,12,13)
InChIKeyNOPKOHHORKFNJX-UHFFFAOYSA-N
XLogP1.33
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxybutan-2-yl)prop-2-enamide
CID 14419449
Acrylamidobutyraldehyde Dimethyl Acetal
CID 18520795
[1-Acetyloxy-2-(prop-2-enoylamino)butyl] acetate
CID 19376135
(E)-N-(1,1-dimethoxybutan-2-yl)but-2-enamide
CID 19376143
N-(1,1-dimethoxypentan-2-yl)prop-2-enamide
CID 19376148
N-(1,1-dipropoxybutan-2-yl)prop-2-enamide
CID 19376153
N-(1,1-diethoxybutan-2-yl)prop-2-enamide
CID 22719315
N-(1,1-dibutoxybutan-2-yl)prop-2-enamide
CID 23162819
N-(1,1-dimethoxybutan-2-yl)but-2-enamide
CID 56637651
N-(1,1-dihydroxybutan-2-yl)prop-2-enamide
CID 117771418

Frequently Asked Questions

What is the IUPAC name of N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide?
The IUPAC name of N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide (CID 19354110) is N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide?
The canonical SMILES for N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide is C=CC(=O)NC(CC)C(OOCC)OOCC.
What is the InChIKey of N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide?
The InChIKey is NOPKOHHORKFNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-5-9(12-10(13)6-2)11(16-14-7-3)17-15-8-4/h6,9,11H,2,5,7-8H2,1,3-4H3,(H,12,13).
What are the key properties of N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide?
N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide has a molecular weight of 247.29 g/mol, XLogP of 1.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide is sourced from PubChem (CID 19354110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).