(2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide

C13H21NO2 — CID 139586591

IUPAC(2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C(\C)C(=O)N[C@@H](C=O)[C@@H](C)CC
InChIInChI=1S/C13H21NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-10,12H,6H2,1-4H3,(H,14,16)/b7-5+,11-8+/t10-,12-/m0/s1
InChIKeyGQAGJBDOVWXYQZ-SAUXFKQKSA-N
MW223.32 g/mol
LogP2.24
Rot. Bonds6

About (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide

(2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide (PubChem CID 139586591) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide
PubChem CID139586591
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C(\C)C(=O)N[C@@H](C=O)[C@@H](C)CC
InChIInChI=1S/C13H21NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-10,12H,6H2,1-4H3,(H,14,16)/b7-5+,11-8+/t10-,12-/m0/s1
InChIKeyGQAGJBDOVWXYQZ-SAUXFKQKSA-N
XLogP2.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide with MolForge

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Related Compounds

(2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde]
CID 139583657
Pre-sclerotiotide F
CID 139587373
N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide
CID 162986347
ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide
CID 143959127
CID 141887378
CID 141887378
CID 141887413
CID 141887413
(2E)-N-[(3S)-3-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 143401772
(2E)-N-(3-methyl-1-oxopentan-2-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 143401806
(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide
CID 143959128
N-(3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl)-6-oxohexa-2,4-dienamide
CID 162986346
2-methyl-N-(3-methyl-1-oxopentan-2-yl)hexa-2,4-dienamide
CID 163064800
N-(4-methyl-1-oxopentan-2-yl)prop-2-enamide
CID 177315919

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide (CID 139586591) is (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide is C/C=C/C=C(\C)C(=O)N[C@@H](C=O)[C@@H](C)CC.
What is the InChIKey of (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide?
The InChIKey is GQAGJBDOVWXYQZ-SAUXFKQKSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-10,12H,6H2,1-4H3,(H,14,16)/b7-5+,11-8+/t10-,12-/m0/s1.
What are the key properties of (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide?
(2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide has a molecular weight of 223.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-methyl-N-[(2R,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide is sourced from PubChem (CID 139586591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).