N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide

C24H31NO — CID 21275499

IUPACN-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide
SMILESCC1=C(/C=C/C(C)=C/C=C/c2ccc(CNC=O)cc2)C(C)(C)CCC1
InChIInChI=1S/C24H31NO/c1-19(10-15-23-20(2)8-6-16-24(23,3)4)7-5-9-21-11-13-22(14-12-21)17-25-18-26/h5,7,9-15,18H,6,8,16-17H2,1-4H3,(H,25,26)/b9-5+,15-10+,19-7+
InChIKeyXDHPJEIUDMYJIR-DWAQQKRFSA-N
MW349.52 g/mol
LogP5.97
Rot. Bonds7

About N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide

N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide (PubChem CID 21275499) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide
PubChem CID21275499
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC NameN-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide
SMILESCC1=C(/C=C/C(C)=C/C=C/c2ccc(CNC=O)cc2)C(C)(C)CCC1
InChIInChI=1S/C24H31NO/c1-19(10-15-23-20(2)8-6-16-24(23,3)4)7-5-9-21-11-13-22(14-12-21)17-25-18-26/h5,7,9-15,18H,6,8,16-17H2,1-4H3,(H,25,26)/b9-5+,15-10+,19-7+
InChIKeyXDHPJEIUDMYJIR-DWAQQKRFSA-N
XLogP5.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide?
The IUPAC name of N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide (CID 21275499) is N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide.
What is the SMILES notation for N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide?
The canonical SMILES for N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide is CC1=C(/C=C/C(C)=C/C=C/c2ccc(CNC=O)cc2)C(C)(C)CCC1.
What is the InChIKey of N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide?
The InChIKey is XDHPJEIUDMYJIR-DWAQQKRFSA-N. The full InChI is InChI=1S/C24H31NO/c1-19(10-15-23-20(2)8-6-16-24(23,3)4)7-5-9-21-11-13-22(14-12-21)17-25-18-26/h5,7,9-15,18H,6,8,16-17H2,1-4H3,(H,25,26)/b9-5+,15-10+,19-7+.
What are the key properties of N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide?
N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide has a molecular weight of 349.52 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenyl]methyl]formamide is sourced from PubChem (CID 21275499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).