N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine

C32H53NO — CID 170060237

IUPACN-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine
SMILESC=CC(C)(/C=C/c1ccc(OCCCCNCCCCCCCCCC)cc1)CCC=C(C)C
InChIInChI=1S/C32H53NO/c1-6-8-9-10-11-12-13-14-26-33-27-15-16-28-34-31-21-19-30(20-22-31)23-25-32(5,7-2)24-17-18-29(3)4/h7,18-23,25,33H,2,6,8-17,24,26-28H2,1,3-5H3/b25-23+
InChIKeyYEJSQKSFBVASIX-WJTDDFOZSA-N
MW467.78 g/mol
LogP9.53
Rot. Bonds21

About N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine

N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine (PubChem CID 170060237) has the molecular formula C32H53NO and a molecular weight of 467.78 g/mol. Its IUPAC name is N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine.

Molecular Properties

Compound NameN-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine
PubChem CID170060237
Molecular FormulaC32H53NO
Molecular Weight467.78 g/mol
Exact Mass467.41
IUPAC NameN-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine
SMILESC=CC(C)(/C=C/c1ccc(OCCCCNCCCCCCCCCC)cc1)CCC=C(C)C
InChIInChI=1S/C32H53NO/c1-6-8-9-10-11-12-13-14-26-33-27-15-16-28-34-31-21-19-30(20-22-31)23-25-32(5,7-2)24-17-18-29(3)4/h7,18-23,25,33H,2,6,8-17,24,26-28H2,1,3-5H3/b25-23+
InChIKeyYEJSQKSFBVASIX-WJTDDFOZSA-N
XLogP9.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine with MolForge

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Related Compounds

[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate
CID 59154458
1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole
CID 166627864
1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 167030876
4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole
CID 166629220
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
1-ethenyl-4-henicosoxybenzene
CID 174769675
1-ethenyl-4-undecoxybenzene
CID 174770051
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 1H-indole-2-carboxylate
CID 166626466
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine?
The IUPAC name of N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine (CID 170060237) is N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine.
What is the SMILES notation for N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine?
The canonical SMILES for N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine is C=CC(C)(/C=C/c1ccc(OCCCCNCCCCCCCCCC)cc1)CCC=C(C)C.
What is the InChIKey of N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine?
The InChIKey is YEJSQKSFBVASIX-WJTDDFOZSA-N. The full InChI is InChI=1S/C32H53NO/c1-6-8-9-10-11-12-13-14-26-33-27-15-16-28-34-31-21-19-30(20-22-31)23-25-32(5,7-2)24-17-18-29(3)4/h7,18-23,25,33H,2,6,8-17,24,26-28H2,1,3-5H3/b25-23+.
What are the key properties of N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine?
N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine has a molecular weight of 467.78 g/mol, XLogP of 9.53, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine is sourced from PubChem (CID 170060237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).