ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate

C13H21NO5 — CID 88577080

IUPACethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate
SMILESC=CCCC(COC(C)=O)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H21NO5/c1-5-7-8-13(14-10(3)15,9-19-11(4)16)12(17)18-6-2/h5H,1,6-9H2,2-4H3,(H,14,15)
InChIKeySAOWOODHHUOMNV-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.95
Rot. Bonds8

About ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate

ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate (PubChem CID 88577080) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate
PubChem CID88577080
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nameethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate
SMILESC=CCCC(COC(C)=O)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H21NO5/c1-5-7-8-13(14-10(3)15,9-19-11(4)16)12(17)18-6-2/h5H,1,6-9H2,2-4H3,(H,14,15)
InChIKeySAOWOODHHUOMNV-UHFFFAOYSA-N
XLogP0.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate
CID 12042577
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 56981533
ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
CID 88570454
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate
CID 104656044
ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate
CID 130336808
diethyl 2-acetamido-2-[(E)-2-methoxyethenyl]propanedioate
CID 11011158
ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate
CID 63953253
ethyl 2,2-difluoro-3-prop-2-enoxypropanoate
CID 165466610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate?
The IUPAC name of ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate (CID 88577080) is ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate.
What is the SMILES notation for ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate?
The canonical SMILES for ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate is C=CCCC(COC(C)=O)(NC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate?
The InChIKey is SAOWOODHHUOMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-7-8-13(14-10(3)15,9-19-11(4)16)12(17)18-6-2/h5H,1,6-9H2,2-4H3,(H,14,15).
What are the key properties of ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate?
ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate has a molecular weight of 271.31 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate is sourced from PubChem (CID 88577080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).