N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide

C17H27Cl4NO — CID 20847803

IUPACN-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide
SMILESCCCCCCCC(CCCC(Cl)C(Cl)(Cl)C#CCl)NC(C)=O
InChIInChI=1S/C17H27Cl4NO/c1-3-4-5-6-7-9-15(22-14(2)23)10-8-11-16(19)17(20,21)12-13-18/h15-16H,3-11H2,1-2H3,(H,22,23)
InChIKeyWHPYMJPBAZAUSD-UHFFFAOYSA-N
MW403.22 g/mol
LogP6.00
Rot. Bonds12

About N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide

N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide (PubChem CID 20847803) has the molecular formula C17H27Cl4NO and a molecular weight of 403.22 g/mol. Its IUPAC name is N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide.

Molecular Properties

Compound NameN-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide
PubChem CID20847803
Molecular FormulaC17H27Cl4NO
Molecular Weight403.22 g/mol
Exact Mass401.08
IUPAC NameN-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide
SMILESCCCCCCCC(CCCC(Cl)C(Cl)(Cl)C#CCl)NC(C)=O
InChIInChI=1S/C17H27Cl4NO/c1-3-4-5-6-7-9-15(22-14(2)23)10-8-11-16(19)17(20,21)12-13-18/h15-16H,3-11H2,1-2H3,(H,22,23)
InChIKeyWHPYMJPBAZAUSD-UHFFFAOYSA-N
XLogP6.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.22
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-pentadecan-4-ylacetamide
CID 87419548
N-(1-fluorooctan-3-yl)acetamide
CID 45120198
(3S)-3-acetamidononanoic acid
CID 2195186
tetracosan-7-ylcarbamic acid
CID 174971308
2,2,3,3,4-pentachlorooctadecanoic acid
CID 54294566
2-acetamidotetracosanoic acid
CID 13224380
N-(1-methylsulfanylhexan-2-yl)acetamide
CID 20559067
4-(2-acetamidotetradecylamino)benzoic acid
CID 57089067
N-tridecan-5-ylprop-2-enamide
CID 141277245
sodium 2,2,3,3,4-pentachlorooctadecanoate
CID 170848829
1,1,2-trichlorooctan-1-amine
CID 122585426
methyl 2-acetamidooctanoate
CID 6429509

Frequently Asked Questions

What is the IUPAC name of N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide?
The IUPAC name of N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide (CID 20847803) is N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide.
What is the SMILES notation for N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide?
The canonical SMILES for N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide is CCCCCCCC(CCCC(Cl)C(Cl)(Cl)C#CCl)NC(C)=O.
What is the InChIKey of N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide?
The InChIKey is WHPYMJPBAZAUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl4NO/c1-3-4-5-6-7-9-15(22-14(2)23)10-8-11-16(19)17(20,21)12-13-18/h15-16H,3-11H2,1-2H3,(H,22,23).
What are the key properties of N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide?
N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide has a molecular weight of 403.22 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide is sourced from PubChem (CID 20847803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).