7,7,7-trichloroheptan-2-one

C7H11Cl3O — CID 537392

IUPAC7,7,7-trichloroheptan-2-one
SMILESCC(=O)CCCCC(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O/c1-6(11)4-2-3-5-7(8,9)10/h2-5H2,1H3
InChIKeyZXNNRYIDBGKLLA-UHFFFAOYSA-N
MW217.52 g/mol
LogP3.51
Rot. Bonds4

About 7,7,7-trichloroheptan-2-one

7,7,7-trichloroheptan-2-one (PubChem CID 537392) has the molecular formula C7H11Cl3O and a molecular weight of 217.52 g/mol. Its IUPAC name is 7,7,7-trichloroheptan-2-one.

Molecular Properties

Compound Name7,7,7-trichloroheptan-2-one
PubChem CID537392
Molecular FormulaC7H11Cl3O
Molecular Weight217.52 g/mol
Exact Mass215.99
IUPAC Name7,7,7-trichloroheptan-2-one
SMILESCC(=O)CCCCC(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O/c1-6(11)4-2-3-5-7(8,9)10/h2-5H2,1H3
InChIKeyZXNNRYIDBGKLLA-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

λ2-stannane;5,5,5-trichloropentan-2-one
CID 171039325
7,7,7-trihydroxyheptan-2-one
CID 87744670
16,16,16-trichlorohexadecanoic acid
CID 57105888
15,15-dimethylhexadecan-2-one
CID 19021221
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
21-hydroxyhenicosan-2-one
CID 153324955
19-hydroxynonadecan-2-one
CID 123829227
ethyl 8,8,8-trichlorooctanoate
CID 141267999
5-hydroxypentan-2-one
CID 162230963
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366
12-chlorododecan-2-one
CID 162396741

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trichloroheptan-2-one?
The IUPAC name of 7,7,7-trichloroheptan-2-one (CID 537392) is 7,7,7-trichloroheptan-2-one.
What is the SMILES notation for 7,7,7-trichloroheptan-2-one?
The canonical SMILES for 7,7,7-trichloroheptan-2-one is CC(=O)CCCCC(Cl)(Cl)Cl.
What is the InChIKey of 7,7,7-trichloroheptan-2-one?
The InChIKey is ZXNNRYIDBGKLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3O/c1-6(11)4-2-3-5-7(8,9)10/h2-5H2,1H3.
What are the key properties of 7,7,7-trichloroheptan-2-one?
7,7,7-trichloroheptan-2-one has a molecular weight of 217.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trichloroheptan-2-one is sourced from PubChem (CID 537392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).