4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione

C19H26Cl2O2 — CID 514342

IUPAC4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCc1ccc(Cl)cc1Cl)C(=O)CC
InChIInChI=1S/C19H26Cl2O2/c1-3-18(22)16(19(23)4-2)10-8-6-5-7-9-14-11-12-15(20)13-17(14)21/h11-13,16H,3-10H2,1-2H3
InChIKeyJDWWRGPFQISFBE-UHFFFAOYSA-N
MW357.32 g/mol
LogP6.06
Rot. Bonds11

About 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione

4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione (PubChem CID 514342) has the molecular formula C19H26Cl2O2 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione
PubChem CID514342
Molecular FormulaC19H26Cl2O2
Molecular Weight357.32 g/mol
Exact Mass356.13
IUPAC Name4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCc1ccc(Cl)cc1Cl)C(=O)CC
InChIInChI=1S/C19H26Cl2O2/c1-3-18(22)16(19(23)4-2)10-8-6-5-7-9-14-11-12-15(20)13-17(14)21/h11-13,16H,3-10H2,1-2H3
InChIKeyJDWWRGPFQISFBE-UHFFFAOYSA-N
XLogP6.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.32
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone
CID 94617
2',4'-Dichloroacetophenone
CID 16693
1-(p-Chlorophenyl)acetone
CID 79699
4-(4-Chlorophenyl)butan-2-one
CID 219277
1-(2-Chlorophenyl)propan-2-one
CID 229355
5-(2-Chlorophenyl)cyclohexane-1,3-dione
CID 875360
5-(2,4-Dichlorophenyl)cyclohexane-1,3-dione
CID 599128
3-(4-Chlorophenyl)cyclohexan-1-one
CID 11241243
5-(4-Chlorophenyl)cyclohexane-1,3-dione
CID 729501
2-Acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione
CID 2806102
5-(2,4,6-Trichlorophenyl)cyclohexane-1,3-dione
CID 52938960
4-[6-(4-Chlorophenyl)hexyl]heptane-3,5-dione
CID 514320

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione (CID 514342) is 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione is CCC(=O)C(CCCCCCc1ccc(Cl)cc1Cl)C(=O)CC.
What is the InChIKey of 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione?
The InChIKey is JDWWRGPFQISFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2O2/c1-3-18(22)16(19(23)4-2)10-8-6-5-7-9-14-11-12-15(20)13-17(14)21/h11-13,16H,3-10H2,1-2H3.
What are the key properties of 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione?
4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione has a molecular weight of 357.32 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione is sourced from PubChem (CID 514342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).