(E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide

C13H23NO3 — CID 167408495

IUPAC(E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide
SMILESCC(C)COCCNC(=O)/C=C/C(=O)C(C)C
InChIInChI=1S/C13H23NO3/c1-10(2)9-17-8-7-14-13(16)6-5-12(15)11(3)4/h5-6,10-11H,7-9H2,1-4H3,(H,14,16)/b6-5+
InChIKeyXWVCPSVXVDWGIO-AATRIKPKSA-N
MW241.33 g/mol
LogP1.56
Rot. Bonds8

About (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide

(E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide (PubChem CID 167408495) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide.

Molecular Properties

Compound Name(E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide
PubChem CID167408495
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide
SMILESCC(C)COCCNC(=O)/C=C/C(=O)C(C)C
InChIInChI=1S/C13H23NO3/c1-10(2)9-17-8-7-14-13(16)6-5-12(15)11(3)4/h5-6,10-11H,7-9H2,1-4H3,(H,14,16)/b6-5+
InChIKeyXWVCPSVXVDWGIO-AATRIKPKSA-N
XLogP1.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-N-(2-methoxyethyl)-4,4-dimethylpent-2-enamide
CID 21060447
(Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]hex-3-enamide
CID 58348975
N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 89337160
(6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione
CID 89433157
(6E,8S,11S,12E)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione
CID 89433162
4-methyl-N-[2-(3-methylpentan-3-yloxy)ethyl]hex-2-enamide
CID 123371623
(E)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-oxopent-2-enamide
CID 129085037
(E)-N-(2-methoxyethyl)-4-oxopent-2-enamide
CID 129091866
(E)-6-(2-methoxyethylamino)-2-methylhex-4-en-3-one
CID 135175938
N-[(E)-5-methyl-4-oxohex-2-enyl]acetamide
CID 135175974
(E)-6-(2-methoxyethylamino)hex-4-en-3-one
CID 135183495
(E)-4-methyl-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]pent-2-enamide
CID 138726684

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide?
The IUPAC name of (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide (CID 167408495) is (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide.
What is the SMILES notation for (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide?
The canonical SMILES for (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide is CC(C)COCCNC(=O)/C=C/C(=O)C(C)C.
What is the InChIKey of (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide?
The InChIKey is XWVCPSVXVDWGIO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10(2)9-17-8-7-14-13(16)6-5-12(15)11(3)4/h5-6,10-11H,7-9H2,1-4H3,(H,14,16)/b6-5+.
What are the key properties of (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide?
(E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide has a molecular weight of 241.33 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-N-[2-(2-methylpropoxy)ethyl]-4-oxohex-2-enamide is sourced from PubChem (CID 167408495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).