(2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide

C26H37NO3 — CID 163067839

IUPAC(2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide
SMILESCC[C@H](C)NC(=O)/C=C/C=C/CCCCCC/C=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H37NO3/c1-3-22(2)27-26(28)17-15-13-11-9-7-5-4-6-8-10-12-14-16-23-18-19-24-25(20-23)30-21-29-24/h10-13,15,17-20,22H,3-9,14,16,21H2,1-2H3,(H,27,28)/b12-10+,13-11+,17-15+/t22-/m0/s1
InChIKeyCILZQJJRCOHAIW-JVPFDUISSA-N
MW411.59 g/mol
LogP6.27
Rot. Bonds14

About (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide

(2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide (PubChem CID 163067839) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide.

Molecular Properties

Compound Name(2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide
PubChem CID163067839
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide
SMILESCC[C@H](C)NC(=O)/C=C/C=C/CCCCCC/C=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H37NO3/c1-3-22(2)27-26(28)17-15-13-11-9-7-5-4-6-8-10-12-14-16-23-18-19-24-25(20-23)30-21-29-24/h10-13,15,17-20,22H,3-9,14,16,21H2,1-2H3,(H,27,28)/b12-10+,13-11+,17-15+/t22-/m0/s1
InChIKeyCILZQJJRCOHAIW-JVPFDUISSA-N
XLogP6.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide?
The IUPAC name of (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide (CID 163067839) is (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide.
What is the SMILES notation for (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide?
The canonical SMILES for (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide is CC[C@H](C)NC(=O)/C=C/C=C/CCCCCC/C=C/CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide?
The InChIKey is CILZQJJRCOHAIW-JVPFDUISSA-N. The full InChI is InChI=1S/C26H37NO3/c1-3-22(2)27-26(28)17-15-13-11-9-7-5-4-6-8-10-12-14-16-23-18-19-24-25(20-23)30-21-29-24/h10-13,15,17-20,22H,3-9,14,16,21H2,1-2H3,(H,27,28)/b12-10+,13-11+,17-15+/t22-/m0/s1.
What are the key properties of (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide?
(2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide has a molecular weight of 411.59 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide is sourced from PubChem (CID 163067839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).