(E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide

C12H18N2O2 — CID 139584912

IUPAC(E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide
SMILESC/C=C/C=C\C(=O)N[C@@H](C)/C=C(\C)C(N)=O
InChIInChI=1S/C12H18N2O2/c1-4-5-6-7-11(15)14-10(3)8-9(2)12(13)16/h4-8,10H,1-3H3,(H2,13,16)(H,14,15)/b5-4+,7-6-,9-8+/t10-/m0/s1
InChIKeyRLRAXUHUWIIGIW-MSZNJUQXSA-N
MW222.29 g/mol
LogP1.05
Rot. Bonds5

About (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide

(E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide (PubChem CID 139584912) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide
PubChem CID139584912
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide
SMILESC/C=C/C=C\C(=O)N[C@@H](C)/C=C(\C)C(N)=O
InChIInChI=1S/C12H18N2O2/c1-4-5-6-7-11(15)14-10(3)8-9(2)12(13)16/h4-8,10H,1-3H3,(H2,13,16)(H,14,15)/b5-4+,7-6-,9-8+/t10-/m0/s1
InChIKeyRLRAXUHUWIIGIW-MSZNJUQXSA-N
XLogP1.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Dehydro-gamma-sanshool
CID 5316465
N-Isobutyl-2,4,8-decatrienamide
CID 87311177
N-(2-Methylpropyl)-2,6,8-decatrienamide, (2E,6E,8E)-
CID 11506817
Kenalactam C
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(3E,5E,7E,9Z,11Z,13S,17E,19E,21E,23E,25Z,27Z,29S)-3,13,17,19,29-pentamethyl-1,15-diazacyclotriaconta-3,5,7,9,11,17,19,21,23,25,27-undecaene-2,16-dione
CID 155569276
(2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide
CID 25195169
(2E,4E,8Z,10E,12E)-N-propan-2-yltetradeca-2,4,8,10,12-pentaenamide
CID 5321102
(2E,4E,8E)-N-butan-2-yldeca-2,4,8-trienamide
CID 6433895

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide?
The IUPAC name of (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide (CID 139584912) is (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide is C/C=C/C=C\C(=O)N[C@@H](C)/C=C(\C)C(N)=O.
What is the InChIKey of (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide?
The InChIKey is RLRAXUHUWIIGIW-MSZNJUQXSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-5-6-7-11(15)14-10(3)8-9(2)12(13)16/h4-8,10H,1-3H3,(H2,13,16)(H,14,15)/b5-4+,7-6-,9-8+/t10-/m0/s1.
What are the key properties of (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide?
(E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide has a molecular weight of 222.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide is sourced from PubChem (CID 139584912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).