acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate

C12H19NO5 — CID 174669547

IUPACacetyl 2-acetyloxy-2-(diethylamino)but-3-enoate
SMILESC=CC(OC(C)=O)(C(=O)OC(C)=O)N(CC)CC
InChIInChI=1S/C12H19NO5/c1-6-12(18-10(5)15,13(7-2)8-3)11(16)17-9(4)14/h6H,1,7-8H2,2-5H3
InChIKeyNPWRPNPQMLUSJB-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.86
Rot. Bonds6

About acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate

acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate (PubChem CID 174669547) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate.

Molecular Properties

Compound Nameacetyl 2-acetyloxy-2-(diethylamino)but-3-enoate
PubChem CID174669547
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameacetyl 2-acetyloxy-2-(diethylamino)but-3-enoate
SMILESC=CC(OC(C)=O)(C(=O)OC(C)=O)N(CC)CC
InChIInChI=1S/C12H19NO5/c1-6-12(18-10(5)15,13(7-2)8-3)11(16)17-9(4)14/h6H,1,7-8H2,2-5H3
InChIKeyNPWRPNPQMLUSJB-UHFFFAOYSA-N
XLogP0.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(diethylamino)-1-hydroxypropyl] acetate;ethoxyethane
CID 88512351
2-[ethyl(prop-2-enyl)amino]-2,2-dihydroxyacetic acid
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[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate
CID 11829866
acetyl prop-2-enoate;ethene
CID 157340658
acetyl 2,2,3-trimethylpentanoate
CID 138692448
penta-1,4-dien-2-yl acetate
CID 87522021
butan-2-one;prop-2-enyl acetate
CID 118347758
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid
CID 87704431
2,2-dimethylhepta-3,6-dien-3-yl acetate
CID 91999737
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
CID 118546550
3-ethyltridec-12-en-3-yl acetate
CID 15415275

Frequently Asked Questions

What is the IUPAC name of acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate?
The IUPAC name of acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate (CID 174669547) is acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate.
What is the SMILES notation for acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate?
The canonical SMILES for acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate is C=CC(OC(C)=O)(C(=O)OC(C)=O)N(CC)CC.
What is the InChIKey of acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate?
The InChIKey is NPWRPNPQMLUSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-6-12(18-10(5)15,13(7-2)8-3)11(16)17-9(4)14/h6H,1,7-8H2,2-5H3.
What are the key properties of acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate?
acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate has a molecular weight of 257.29 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-acetyloxy-2-(diethylamino)but-3-enoate is sourced from PubChem (CID 174669547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).