2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate

C12H21NO4 — CID 142215768

IUPAC2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate
SMILESC/C=C/CN(CCOC(C)=O)CCOC(C)=O
InChIInChI=1S/C12H21NO4/c1-4-5-6-13(7-9-16-11(2)14)8-10-17-12(3)15/h4-5H,6-10H2,1-3H3/b5-4+
InChIKeyTVADFUQHYFITEZ-SNAWJCMRSA-N
MW243.30 g/mol
LogP0.99
Rot. Bonds8

About 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate

2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate (PubChem CID 142215768) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate
PubChem CID142215768
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate
SMILESC/C=C/CN(CCOC(C)=O)CCOC(C)=O
InChIInChI=1S/C12H21NO4/c1-4-5-6-13(7-9-16-11(2)14)8-10-17-12(3)15/h4-5H,6-10H2,1-3H3/b5-4+
InChIKeyTVADFUQHYFITEZ-SNAWJCMRSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

pent-3-enyl acetate
CID 54089070
2-[2-acetyloxyethyl-[3-[bis(2-acetyloxyethyl)amino]propyl]amino]ethyl acetate
CID 57261073
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
dec-8-enyl acetate
CID 73186998
2-[2-acetyloxyethyl(2-isocyanoethyl)amino]ethyl acetate
CID 59709599
3-[bis(prop-2-enyl)amino]propyl acetate
CID 87133425
[(10Z,14Z)-hexadeca-10,14-dienyl] acetate
CID 102055670
ethane;2-[methyl(propyl)amino]ethyl acetate
CID 143043646
2-ethoxyethyl 3-[bis(2-acetyloxyethyl)amino]propanoate
CID 23544927
2-[2-acetyloxyethyl-[2-[2-(ethoxymethoxy)ethoxy]ethyl]amino]ethyl acetate
CID 150794446
2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane
CID 159717423

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate?
The IUPAC name of 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate (CID 142215768) is 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate.
What is the SMILES notation for 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate?
The canonical SMILES for 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate is C/C=C/CN(CCOC(C)=O)CCOC(C)=O.
What is the InChIKey of 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate?
The InChIKey is TVADFUQHYFITEZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-5-6-13(7-9-16-11(2)14)8-10-17-12(3)15/h4-5H,6-10H2,1-3H3/b5-4+.
What are the key properties of 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate?
2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate has a molecular weight of 243.30 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate is sourced from PubChem (CID 142215768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).