N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide

C10H14Cl3NO3 — CID 23239290

IUPACN-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CC(=O)/C=C(\O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-6(15)14-9(2,3)5-7(16)4-8(17)10(11,12)13/h4,17H,5H2,1-3H3,(H,14,15)/b8-4-
InChIKeyRUPDJVBXJISQIM-YWEYNIOJSA-N
MW302.59 g/mol
LogP2.67
Rot. Bonds4

About N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide

N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide (PubChem CID 23239290) has the molecular formula C10H14Cl3NO3 and a molecular weight of 302.59 g/mol. Its IUPAC name is N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide
PubChem CID23239290
Molecular FormulaC10H14Cl3NO3
Molecular Weight302.59 g/mol
Exact Mass301.00
IUPAC NameN-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CC(=O)/C=C(\O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-6(15)14-9(2,3)5-7(16)4-8(17)10(11,12)13/h4,17H,5H2,1-3H3,(H,14,15)/b8-4-
InChIKeyRUPDJVBXJISQIM-YWEYNIOJSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetamido-2,6-dimethyl-4-oxoheptan-2-yl)acetamide
CID 139120888
N-[(4E)-4-(hydroxymethylidene)-2-methylhexan-2-yl]acetamide
CID 130412607
3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid
CID 64671332
ethane;N-(2-methylbutan-2-yl)acetamide
CID 142252022
N-(2-methylpent-4-en-2-yl)acetamide
CID 54506762
N-(2,4-dimethyl-4-methylsulfanylpentan-2-yl)acetamide
CID 166829740
copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate
CID 58773958
N-(5-amino-2-methylpentan-2-yl)acetamide
CID 131222896
N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide;ethane
CID 145224107
N-[4-[(4-amino-2,4-dimethylpentan-2-yl)disulfanyl]-2,4-dimethylpentan-2-yl]acetamide
CID 171508571
N-(2,4-dimethyl-5-oxohexan-2-yl)acetamide
CID 153336695
N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 142527857

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide?
The IUPAC name of N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide (CID 23239290) is N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide.
What is the SMILES notation for N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide?
The canonical SMILES for N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide is CC(=O)NC(C)(C)CC(=O)/C=C(\O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide?
The InChIKey is RUPDJVBXJISQIM-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H14Cl3NO3/c1-6(15)14-9(2,3)5-7(16)4-8(17)10(11,12)13/h4,17H,5H2,1-3H3,(H,14,15)/b8-4-.
What are the key properties of N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide?
N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide has a molecular weight of 302.59 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-7,7,7-trichloro-6-hydroxy-2-methyl-4-oxohept-5-en-2-yl]acetamide is sourced from PubChem (CID 23239290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).