[1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate

C11H17NO5 — CID 19376135

IUPAC[1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate
SMILESC=CC(=O)NC(CC)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C11H17NO5/c1-5-9(12-10(15)6-2)11(16-7(3)13)17-8(4)14/h6,9,11H,2,5H2,1,3-4H3,(H,12,15)
InChIKeyYGZJYIGDYXFSAY-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.52
Rot. Bonds6

About [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate

[1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate (PubChem CID 19376135) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate
PubChem CID19376135
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name[1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate
SMILESC=CC(=O)NC(CC)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C11H17NO5/c1-5-9(12-10(15)6-2)11(16-7(3)13)17-8(4)14/h6,9,11H,2,5H2,1,3-4H3,(H,12,15)
InChIKeyYGZJYIGDYXFSAY-UHFFFAOYSA-N
XLogP0.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.52
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'}

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Related Compounds

Acrylamidobutyraldehyde Dimethyl Acetal
CID 18520795
N-[1,1-bis(ethylperoxy)butan-2-yl]prop-2-enamide
CID 19354110
N-(1,1-diethoxyhexan-2-yl)prop-2-enamide
CID 19376111
(E)-N-(1,1-diethoxybutan-2-yl)but-2-enamide
CID 19376121
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
(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
N-(1,1-dipropoxybutan-2-yl)prop-2-enamide
CID 19376153

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate?
The IUPAC name of [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate (CID 19376135) is [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate.
What is the SMILES notation for [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate?
The canonical SMILES for [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate is C=CC(=O)NC(CC)C(OC(C)=O)OC(C)=O.
What is the InChIKey of [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate?
The InChIKey is YGZJYIGDYXFSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-5-9(12-10(15)6-2)11(16-7(3)13)17-8(4)14/h6,9,11H,2,5H2,1,3-4H3,(H,12,15).
What are the key properties of [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate?
[1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate has a molecular weight of 243.26 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-2-(prop-2-enoylamino)butyl] acetate is sourced from PubChem (CID 19376135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).