2-(4-chlorophenoxy)ethyl hexanoate

C14H19ClO3 — CID 13257641

IUPAC2-(4-chlorophenoxy)ethyl hexanoate
SMILESCCCCCC(=O)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO3/c1-2-3-4-5-14(16)18-11-10-17-13-8-6-12(15)7-9-13/h6-9H,2-5,10-11H2,1H3
InChIKeyJYIAGFBLKMTWFI-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.84
Rot. Bonds8

About 2-(4-chlorophenoxy)ethyl hexanoate

2-(4-chlorophenoxy)ethyl hexanoate (PubChem CID 13257641) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl hexanoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl hexanoate
PubChem CID13257641
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name2-(4-chlorophenoxy)ethyl hexanoate
SMILESCCCCCC(=O)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO3/c1-2-3-4-5-14(16)18-11-10-17-13-8-6-12(15)7-9-13/h6-9H,2-5,10-11H2,1H3
InChIKeyJYIAGFBLKMTWFI-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate
CID 3022294
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
(4-propylphenyl) 4-(4-chlorophenoxy)butanoate
CID 19184295

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl hexanoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl hexanoate (CID 13257641) is 2-(4-chlorophenoxy)ethyl hexanoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl hexanoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl hexanoate is CCCCCC(=O)OCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl hexanoate?
The InChIKey is JYIAGFBLKMTWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-2-3-4-5-14(16)18-11-10-17-13-8-6-12(15)7-9-13/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl hexanoate?
2-(4-chlorophenoxy)ethyl hexanoate has a molecular weight of 270.76 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl hexanoate is sourced from PubChem (CID 13257641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).