(E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide

C12H23NO3 — CID 19376121

IUPAC(E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide
SMILESC/C=C/C(=O)NC(CC)C(OCC)OCC
InChIInChI=1S/C12H23NO3/c1-5-9-11(14)13-10(6-2)12(15-7-3)16-8-4/h5,9-10,12H,6-8H2,1-4H3,(H,13,14)/b9-5+
InChIKeyDPYDAYDILFNTLC-WEVVVXLNSA-N
MW229.32 g/mol
LogP1.86
Rot. Bonds8

About (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide

(E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide (PubChem CID 19376121) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide
PubChem CID19376121
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide
SMILESC/C=C/C(=O)NC(CC)C(OCC)OCC
InChIInChI=1S/C12H23NO3/c1-5-9-11(14)13-10(6-2)12(15-7-3)16-8-4/h5,9-10,12H,6-8H2,1-4H3,(H,13,14)/b9-5+
InChIKeyDPYDAYDILFNTLC-WEVVVXLNSA-N
XLogP1.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(1-(allyloxy)ethoxy)ethyl)acrylamide
CID 132577956
Acrylamidobutyraldehyde Dimethyl Acetal
CID 18520795
N-(1,1-diethoxyhexan-2-yl)prop-2-enamide
CID 19376111
N-(1,1-diethoxypropan-2-yl)-2-methylprop-2-enamide
CID 19376123
N-(1-hydroxy-1-propan-2-yloxybutan-2-yl)prop-2-enamide
CID 19376126
Acrylamidopentanal Diethyl Acetal
CID 19376127
N-[1,1-di(propan-2-yloxy)butan-2-yl]prop-2-enamide
CID 19376129
N-(1,1-dipropoxyhexan-2-yl)prop-2-enamide
CID 19376134
[1-Acetyloxy-2-(prop-2-enoylamino)butyl] acetate
CID 19376135
(E)-N-(1,1-dimethoxybutan-2-yl)but-2-enamide
CID 19376143
(E)-N-[1,1-di(propan-2-yloxy)butan-2-yl]but-2-enamide
CID 19376147
N-(1,1-dimethoxypentan-2-yl)prop-2-enamide
CID 19376148

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide?
The IUPAC name of (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide (CID 19376121) is (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide?
The canonical SMILES for (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide is C/C=C/C(=O)NC(CC)C(OCC)OCC.
What is the InChIKey of (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide?
The InChIKey is DPYDAYDILFNTLC-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-9-11(14)13-10(6-2)12(15-7-3)16-8-4/h5,9-10,12H,6-8H2,1-4H3,(H,13,14)/b9-5+.
What are the key properties of (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide?
(E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide has a molecular weight of 229.32 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide is sourced from PubChem (CID 19376121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).