(2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide

C13H23NO2 — CID 139590538

IUPAC(2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide
SMILESC/C=C/C=C(/C)C(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-11(4)13(16)14-12(9-15)8-10(2)3/h5-7,10,12,15H,8-9H2,1-4H3,(H,14,16)/b6-5+,11-7-/t12-/m0/s1
InChIKeyBITFKLCIIJKNRC-SEZUGVTOSA-N
MW225.33 g/mol
LogP2.03
Rot. Bonds6

About (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide

(2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide (PubChem CID 139590538) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide
PubChem CID139590538
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide
SMILESC/C=C/C=C(/C)C(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-11(4)13(16)14-12(9-15)8-10(2)3/h5-7,10,12,15H,8-9H2,1-4H3,(H,14,16)/b6-5+,11-7-/t12-/m0/s1
InChIKeyBITFKLCIIJKNRC-SEZUGVTOSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide (CID 139590538) is (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide is C/C=C/C=C(/C)C(=O)N[C@H](CO)CC(C)C.
What is the InChIKey of (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide?
The InChIKey is BITFKLCIIJKNRC-SEZUGVTOSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-6-7-11(4)13(16)14-12(9-15)8-10(2)3/h5-7,10,12,15H,8-9H2,1-4H3,(H,14,16)/b6-5+,11-7-/t12-/m0/s1.
What are the key properties of (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide?
(2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide has a molecular weight of 225.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylhexa-2,4-dienamide is sourced from PubChem (CID 139590538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).