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

C19H27ClO2 — CID 514320

IUPAC4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCc1ccc(Cl)cc1)C(=O)CC
InChIInChI=1S/C19H27ClO2/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(20)14-12-15/h11-14,17H,3-10H2,1-2H3
InChIKeyQWSWWDHIOWZVQB-UHFFFAOYSA-N
MW322.88 g/mol
LogP5.41
Rot. Bonds11

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

4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione (PubChem CID 514320) has the molecular formula C19H27ClO2 and a molecular weight of 322.88 g/mol. Its IUPAC name is 4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione
PubChem CID514320
Molecular FormulaC19H27ClO2
Molecular Weight322.88 g/mol
Exact Mass322.17
IUPAC Name4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCc1ccc(Cl)cc1)C(=O)CC
InChIInChI=1S/C19H27ClO2/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(20)14-12-15/h11-14,17H,3-10H2,1-2H3
InChIKeyQWSWWDHIOWZVQB-UHFFFAOYSA-N
XLogP5.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.88
LogP ≤ 55.41
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

P-Chloroacetophenone
CID 7467
4'-Chloropropiophenone
CID 22697
1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone
CID 94617
Benzeneacetonitrile, alpha-acetyl-4-chloro-
CID 21280
1-(4-Chlorophenyl)-2-methylpropan-1-one
CID 72865
4'-Chlorobutyrophenone
CID 70321
1-(p-Chlorophenyl)acetone
CID 79699
4-Chlorophenyl cyclopropyl ketone
CID 81148
4'-Chlorovalerophenone
CID 90686
4-(4-Chlorophenyl)butan-2-one
CID 219277
1-(2-Chlorophenyl)propan-2-one
CID 229355
4'-Chlorohexanophenone
CID 458187

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione (CID 514320) is 4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione is CCC(=O)C(CCCCCCc1ccc(Cl)cc1)C(=O)CC.
What is the InChIKey of 4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione?
The InChIKey is QWSWWDHIOWZVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO2/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(20)14-12-15/h11-14,17H,3-10H2,1-2H3.
What are the key properties of 4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione?
4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione has a molecular weight of 322.88 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione is sourced from PubChem (CID 514320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).