methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate

C12H19NO4 — CID 145285029

IUPACmethyl (E)-3-(6-oxooctanoylamino)prop-2-enoate
SMILESCCC(=O)CCCCC(=O)N/C=C/C(=O)OC
InChIInChI=1S/C12H19NO4/c1-3-10(14)6-4-5-7-11(15)13-9-8-12(16)17-2/h8-9H,3-7H2,1-2H3,(H,13,15)/b9-8+
InChIKeyMEOQALYCECZWFI-CMDGGOBGSA-N
MW241.29 g/mol
LogP1.33
Rot. Bonds8

About methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate

methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate (PubChem CID 145285029) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-oxooctanoylamino)prop-2-enoate
PubChem CID145285029
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (E)-3-(6-oxooctanoylamino)prop-2-enoate
SMILESCCC(=O)CCCCC(=O)N/C=C/C(=O)OC
InChIInChI=1S/C12H19NO4/c1-3-10(14)6-4-5-7-11(15)13-9-8-12(16)17-2/h8-9H,3-7H2,1-2H3,(H,13,15)/b9-8+
InChIKeyMEOQALYCECZWFI-CMDGGOBGSA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
methane;undecane-3,9-dione
CID 158816586
8-methoxy-8-methylnonan-3-one
CID 103037503
8-oxo-N-propyldecanamide
CID 156819961
heptadecane-3,7,11,15-tetrone
CID 160942813
N-methylmethanamine;octan-3-one
CID 174828538
methyl (E)-3-(ethoxyamino)prop-2-enoate
CID 103254517
methyl 13-oxooctadeca-2,4-dienoate
CID 90962690
1-hydroxydodecane-2,10-dione
CID 158814981
N-(4-oxohexyl)octadecanamide
CID 90448629
N-(4-oxohexyl)pentadecanamide
CID 170421941
dimethyl but-2-enedioate;2-ethylbut-2-enoic acid
CID 174801636

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate (CID 145285029) is methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate is CCC(=O)CCCCC(=O)N/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate?
The InChIKey is MEOQALYCECZWFI-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-10(14)6-4-5-7-11(15)13-9-8-12(16)17-2/h8-9H,3-7H2,1-2H3,(H,13,15)/b9-8+.
What are the key properties of methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate?
methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-oxooctanoylamino)prop-2-enoate is sourced from PubChem (CID 145285029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).