(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide

C27H39NO3 — CID 6324843

IUPAC(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide
SMILESCC(C)CNC(=O)/C=C/C=CCCCCCCCCC/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)/b13-11?,16-14+,17-15+
InChIKeyKXZKYCRWMZGOMF-NEDXIOEJSA-N
MW425.61 g/mol
LogP6.82
Rot. Bonds15

About (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide

(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide (PubChem CID 6324843) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide.

Molecular Properties

Compound Name(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide
PubChem CID6324843
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide
SMILESCC(C)CNC(=O)/C=C/C=CCCCCCCCCC/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)/b13-11?,16-14+,17-15+
InChIKeyKXZKYCRWMZGOMF-NEDXIOEJSA-N
XLogP6.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.82
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide?
The IUPAC name of (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide (CID 6324843) is (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide.
What is the SMILES notation for (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide?
The canonical SMILES for (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide is CC(C)CNC(=O)/C=C/C=CCCCCCCCCC/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide?
The InChIKey is KXZKYCRWMZGOMF-NEDXIOEJSA-N. The full InChI is InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)/b13-11?,16-14+,17-15+.
What are the key properties of (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide?
(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide has a molecular weight of 425.61 g/mol, XLogP of 6.82, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide is sourced from PubChem (CID 6324843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).