ethyl 7-(4-chlorophenoxy)heptanoate

C15H21ClO3 — CID 158846599

IUPACethyl 7-(4-chlorophenoxy)heptanoate
SMILESCCOC(=O)CCCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO3/c1-2-18-15(17)7-5-3-4-6-12-19-14-10-8-13(16)9-11-14/h8-11H,2-7,12H2,1H3
InChIKeyPNEZSJFTCZYGSN-UHFFFAOYSA-N
MW284.78 g/mol
LogP4.23
Rot. Bonds9

About ethyl 7-(4-chlorophenoxy)heptanoate

ethyl 7-(4-chlorophenoxy)heptanoate (PubChem CID 158846599) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenoxy)heptanoate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenoxy)heptanoate
PubChem CID158846599
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Nameethyl 7-(4-chlorophenoxy)heptanoate
SMILESCCOC(=O)CCCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO3/c1-2-18-15(17)7-5-3-4-6-12-19-14-10-8-13(16)9-11-14/h8-11H,2-7,12H2,1H3
InChIKeyPNEZSJFTCZYGSN-UHFFFAOYSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 54.23
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

2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenoxy)heptanoate?
The IUPAC name of ethyl 7-(4-chlorophenoxy)heptanoate (CID 158846599) is ethyl 7-(4-chlorophenoxy)heptanoate.
What is the SMILES notation for ethyl 7-(4-chlorophenoxy)heptanoate?
The canonical SMILES for ethyl 7-(4-chlorophenoxy)heptanoate is CCOC(=O)CCCCCCOc1ccc(Cl)cc1.
What is the InChIKey of ethyl 7-(4-chlorophenoxy)heptanoate?
The InChIKey is PNEZSJFTCZYGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-2-18-15(17)7-5-3-4-6-12-19-14-10-8-13(16)9-11-14/h8-11H,2-7,12H2,1H3.
What are the key properties of ethyl 7-(4-chlorophenoxy)heptanoate?
ethyl 7-(4-chlorophenoxy)heptanoate has a molecular weight of 284.78 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenoxy)heptanoate is sourced from PubChem (CID 158846599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).