N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine

C35H71NO — CID 166963240

IUPACN-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCC(C)(C)CC(C)OC(C)(C)CNCCC(C)(C)CC
InChIInChI=1S/C35H71NO/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(6,7)30-32(3)37-35(8,9)31-36-29-28-33(4,5)11-2/h18-19,32,36H,10-17,20-31H2,1-9H3/b19-18+
InChIKeyDQYUJLBKSVHXFW-VHEBQXMUSA-N
MW521.96 g/mol
LogP11.43
Rot. Bonds26

About N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine

N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine (PubChem CID 166963240) has the molecular formula C35H71NO and a molecular weight of 521.96 g/mol. Its IUPAC name is N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine.

Molecular Properties

Compound NameN-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine
PubChem CID166963240
Molecular FormulaC35H71NO
Molecular Weight521.96 g/mol
Exact Mass521.55
IUPAC NameN-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCC(C)(C)CC(C)OC(C)(C)CNCCC(C)(C)CC
InChIInChI=1S/C35H71NO/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(6,7)30-32(3)37-35(8,9)31-36-29-28-33(4,5)11-2/h18-19,32,36H,10-17,20-31H2,1-9H3/b19-18+
InChIKeyDQYUJLBKSVHXFW-VHEBQXMUSA-N
XLogP11.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 511.43
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine?
The IUPAC name of N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine (CID 166963240) is N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine.
What is the SMILES notation for N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine?
The canonical SMILES for N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine is CCCCCCCC/C=C/CCCCCCCCC(C)(C)CC(C)OC(C)(C)CNCCC(C)(C)CC.
What is the InChIKey of N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine?
The InChIKey is DQYUJLBKSVHXFW-VHEBQXMUSA-N. The full InChI is InChI=1S/C35H71NO/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(6,7)30-32(3)37-35(8,9)31-36-29-28-33(4,5)11-2/h18-19,32,36H,10-17,20-31H2,1-9H3/b19-18+.
What are the key properties of N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine?
N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine has a molecular weight of 521.96 g/mol, XLogP of 11.43, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-4,4-dimethyldocos-13-en-2-yl]oxy-2-methylpropyl]-3,3-dimethylpentan-1-amine is sourced from PubChem (CID 166963240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).