ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate

C14H17ClO3 — CID 157064141

IUPACethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C14H17ClO3/c1-2-18-14(17)5-3-4-13(16)12-8-6-11(10-15)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyIGAYKYPCANODTB-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.34
Rot. Bonds7

About ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate

ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate (PubChem CID 157064141) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
PubChem CID157064141
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C14H17ClO3/c1-2-18-14(17)5-3-4-13(16)12-8-6-11(10-15)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyIGAYKYPCANODTB-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
CID 132991348
ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
CID 54075974
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate (CID 157064141) is ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(CCl)cc1.
What is the InChIKey of ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate?
The InChIKey is IGAYKYPCANODTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-2-18-14(17)5-3-4-13(16)12-8-6-11(10-15)7-9-12/h6-9H,2-5,10H2,1H3.
What are the key properties of ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate?
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate has a molecular weight of 268.74 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate is sourced from PubChem (CID 157064141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).