ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate

C14H19ClO2 — CID 134631766

IUPACethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)ccc1CCCCl
InChIInChI=1S/C14H19ClO2/c1-3-17-14(16)10-13-9-11(2)6-7-12(13)5-4-8-15/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyIMSDZQJIZUBEKI-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.27
Rot. Bonds6

About ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate

ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate (PubChem CID 134631766) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate
PubChem CID134631766
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)ccc1CCCCl
InChIInChI=1S/C14H19ClO2/c1-3-17-14(16)10-13-9-11(2)6-7-12(13)5-4-8-15/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyIMSDZQJIZUBEKI-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
CID 134632812
ethyl 2-(2-hydrazinyl-4-methylphenyl)acetate
CID 134632289
ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
CID 134649178
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
2-chloro-1-(3-chloropropyl)-4-methylbenzene
CID 106869679
ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
CID 134642626
ethyl 2-(3-chloropropyl)-5-sulfanylbenzoate
CID 134642624
ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
CID 171005942
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
ethyl 2-(2,3-dichloro-4-hydroxyphenyl)acetate
CID 171030250
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate
CID 134614159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate (CID 134631766) is ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate is CCOC(=O)Cc1cc(C)ccc1CCCCl.
What is the InChIKey of ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate?
The InChIKey is IMSDZQJIZUBEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-3-17-14(16)10-13-9-11(2)6-7-12(13)5-4-8-15/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate?
ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate has a molecular weight of 254.76 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate is sourced from PubChem (CID 134631766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).