N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide

C14H25NO2S — CID 143299467

IUPACN-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide
SMILESCC/C(C)=C/C=C(\C)CNC(=O)CSCCCO
InChIInChI=1S/C14H25NO2S/c1-4-12(2)6-7-13(3)10-15-14(17)11-18-9-5-8-16/h6-7,16H,4-5,8-11H2,1-3H3,(H,15,17)/b12-6+,13-7+
InChIKeyJAXUHSNJRKGMJW-PWHKKFIBSA-N
MW271.43 g/mol
LogP2.52
Rot. Bonds9

About N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide

N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide (PubChem CID 143299467) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide
PubChem CID143299467
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC NameN-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide
SMILESCC/C(C)=C/C=C(\C)CNC(=O)CSCCCO
InChIInChI=1S/C14H25NO2S/c1-4-12(2)6-7-13(3)10-15-14(17)11-18-9-5-8-16/h6-7,16H,4-5,8-11H2,1-3H3,(H,15,17)/b12-6+,13-7+
InChIKeyJAXUHSNJRKGMJW-PWHKKFIBSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide?
The IUPAC name of N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide (CID 143299467) is N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide.
What is the SMILES notation for N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide?
The canonical SMILES for N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide is CC/C(C)=C/C=C(\C)CNC(=O)CSCCCO.
What is the InChIKey of N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide?
The InChIKey is JAXUHSNJRKGMJW-PWHKKFIBSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-4-12(2)6-7-13(3)10-15-14(17)11-18-9-5-8-16/h6-7,16H,4-5,8-11H2,1-3H3,(H,15,17)/b12-6+,13-7+.
What are the key properties of N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide?
N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide has a molecular weight of 271.43 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]-2-(3-hydroxypropylsulfanyl)acetamide is sourced from PubChem (CID 143299467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).