6-(4-chlorophenyl)hexyl acetate

C14H19ClO2 — CID 139787467

IUPAC6-(4-chlorophenyl)hexyl acetate
SMILESCC(=O)OCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-12(16)17-11-5-3-2-4-6-13-7-9-14(15)10-8-13/h7-10H,2-6,11H2,1H3
InChIKeyNCGQKSHIHHAHMD-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.01
Rot. Bonds7

About 6-(4-chlorophenyl)hexyl acetate

6-(4-chlorophenyl)hexyl acetate (PubChem CID 139787467) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 6-(4-chlorophenyl)hexyl acetate.

Molecular Properties

Compound Name6-(4-chlorophenyl)hexyl acetate
PubChem CID139787467
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name6-(4-chlorophenyl)hexyl acetate
SMILESCC(=O)OCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-12(16)17-11-5-3-2-4-6-13-7-9-14(15)10-8-13/h7-10H,2-6,11H2,1H3
InChIKeyNCGQKSHIHHAHMD-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)hexyl acetate?
The IUPAC name of 6-(4-chlorophenyl)hexyl acetate (CID 139787467) is 6-(4-chlorophenyl)hexyl acetate.
What is the SMILES notation for 6-(4-chlorophenyl)hexyl acetate?
The canonical SMILES for 6-(4-chlorophenyl)hexyl acetate is CC(=O)OCCCCCCc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)hexyl acetate?
The InChIKey is NCGQKSHIHHAHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-12(16)17-11-5-3-2-4-6-13-7-9-14(15)10-8-13/h7-10H,2-6,11H2,1H3.
What are the key properties of 6-(4-chlorophenyl)hexyl acetate?
6-(4-chlorophenyl)hexyl acetate has a molecular weight of 254.76 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)hexyl acetate is sourced from PubChem (CID 139787467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).