ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate

C13H21NO3 — CID 87804637

IUPACethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate
SMILESCC=CC(C)C/C(=C/C(=O)OCC)NC(C)=O
InChIInChI=1S/C13H21NO3/c1-5-7-10(3)8-12(14-11(4)15)9-13(16)17-6-2/h5,7,9-10H,6,8H2,1-4H3,(H,14,15)/b7-5?,12-9-
InChIKeyPYEPQGVJTOHCNZ-OUWIQDSOSA-N
MW239.31 g/mol
LogP2.17
Rot. Bonds6

About ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate

ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate (PubChem CID 87804637) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate
PubChem CID87804637
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate
SMILESCC=CC(C)C/C(=C/C(=O)OCC)NC(C)=O
InChIInChI=1S/C13H21NO3/c1-5-7-10(3)8-12(14-11(4)15)9-13(16)17-6-2/h5,7,9-10H,6,8H2,1-4H3,(H,14,15)/b7-5?,12-9-
InChIKeyPYEPQGVJTOHCNZ-OUWIQDSOSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate
CID 173166035
ethyl (Z)-3-acetamidohex-2-enoate
CID 10726666
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
CID 87936846
ethyl 3-acetyloxy-4-methylpent-2-enoate
CID 71368542
ethyl 3-methoxy-5-methylhex-2-enoate
CID 54510304
ethyl 2-methylpent-3-enoate
CID 53428586
(5S)-5-methyloct-6-en-3-one
CID 91563956
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride
CID 170889429
ethyl 4-acetyloxy-3-(methylamino)but-2-enoate
CID 173442900

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate?
The IUPAC name of ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate (CID 87804637) is ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate?
The canonical SMILES for ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate is CC=CC(C)C/C(=C/C(=O)OCC)NC(C)=O.
What is the InChIKey of ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate?
The InChIKey is PYEPQGVJTOHCNZ-OUWIQDSOSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-7-10(3)8-12(14-11(4)15)9-13(16)17-6-2/h5,7,9-10H,6,8H2,1-4H3,(H,14,15)/b7-5?,12-9-.
What are the key properties of ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate?
ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate has a molecular weight of 239.31 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate is sourced from PubChem (CID 87804637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).