N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide

C13H21NO4 — CID 163291725

IUPACN-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide
SMILESC#CCOCCOCC(=O)NC(C=O)C(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-6-17-7-8-18-10-12(16)14-11(9-15)13(2,3)4/h1,9,11H,6-8,10H2,2-4H3,(H,14,16)
InChIKeyNWLFUCIXVCNQQZ-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.38
Rot. Bonds8

About N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide

N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide (PubChem CID 163291725) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide
PubChem CID163291725
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC NameN-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide
SMILESC#CCOCCOCC(=O)NC(C=O)C(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-6-17-7-8-18-10-12(16)14-11(9-15)13(2,3)4/h1,9,11H,6-8,10H2,2-4H3,(H,14,16)
InChIKeyNWLFUCIXVCNQQZ-UHFFFAOYSA-N
XLogP0.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite
CID 145127283
4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid
CID 175565658
N-(2-oxopentyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]acetamide
CID 178003832
2-[2-[2-oxo-2-(propan-2-ylamino)ethoxy]ethoxy]-N-propan-2-ylacetamide
CID 166950643
ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate
CID 91015345
[3-[[(2R)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
CID 87561975
tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate
CID 138727508
2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide
CID 175808420
tert-butyl N-[2-[2-[bis[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethyl]carbamate
CID 126480429
N-(2-hydroxy-3-methylbutyl)-3-prop-2-ynoxypropanamide
CID 109478558
(2S)-3-hydroxy-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanal
CID 176837340
methanamine;N-methyl-3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanamide
CID 159160383

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide?
The IUPAC name of N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide (CID 163291725) is N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide.
What is the SMILES notation for N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide?
The canonical SMILES for N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide is C#CCOCCOCC(=O)NC(C=O)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide?
The InChIKey is NWLFUCIXVCNQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-17-7-8-18-10-12(16)14-11(9-15)13(2,3)4/h1,9,11H,6-8,10H2,2-4H3,(H,14,16).
What are the key properties of N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide?
N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide has a molecular weight of 255.31 g/mol, XLogP of 0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide is sourced from PubChem (CID 163291725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).