2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine

C16H27NOS — CID 143954897

IUPAC2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine
SMILESC/C=C\C=C(/C=C/OCCN)SCC1CCCCC1
InChIInChI=1S/C16H27NOS/c1-2-3-9-16(10-12-18-13-11-17)19-14-15-7-5-4-6-8-15/h2-3,9-10,12,15H,4-8,11,13-14,17H2,1H3/b3-2-,12-10+,16-9+
InChIKeyPHYBSWKAFLXEQC-HZMLIMCNSA-N
MW281.47 g/mol
LogP4.25
Rot. Bonds8

About 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine

2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine (PubChem CID 143954897) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine.

Molecular Properties

Compound Name2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine
PubChem CID143954897
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine
SMILESC/C=C\C=C(/C=C/OCCN)SCC1CCCCC1
InChIInChI=1S/C16H27NOS/c1-2-3-9-16(10-12-18-13-11-17)19-14-15-7-5-4-6-8-15/h2-3,9-10,12,15H,4-8,11,13-14,17H2,1H3/b3-2-,12-10+,16-9+
InChIKeyPHYBSWKAFLXEQC-HZMLIMCNSA-N
XLogP4.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine?
The IUPAC name of 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine (CID 143954897) is 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine.
What is the SMILES notation for 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine?
The canonical SMILES for 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine is C/C=C\C=C(/C=C/OCCN)SCC1CCCCC1.
What is the InChIKey of 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine?
The InChIKey is PHYBSWKAFLXEQC-HZMLIMCNSA-N. The full InChI is InChI=1S/C16H27NOS/c1-2-3-9-16(10-12-18-13-11-17)19-14-15-7-5-4-6-8-15/h2-3,9-10,12,15H,4-8,11,13-14,17H2,1H3/b3-2-,12-10+,16-9+.
What are the key properties of 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine?
2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine has a molecular weight of 281.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5Z)-3-(cyclohexylmethylsulfanyl)hepta-1,3,5-trienoxy]ethanamine is sourced from PubChem (CID 143954897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).