chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate

C13H17ClO2 — CID 165349245

IUPACchloromethyl 2-[4-(2-methylpropyl)phenyl]acetate
SMILESCC(C)Cc1ccc(CC(=O)OCCl)cc1
InChIInChI=1S/C13H17ClO2/c1-10(2)7-11-3-5-12(6-4-11)8-13(15)16-9-14/h3-6,10H,7-9H2,1-2H3
InChIKeyJXRFCYPEACGZEK-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.17
Rot. Bonds5

About chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate

chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate (PubChem CID 165349245) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate.

Molecular Properties

Compound Namechloromethyl 2-[4-(2-methylpropyl)phenyl]acetate
PubChem CID165349245
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Namechloromethyl 2-[4-(2-methylpropyl)phenyl]acetate
SMILESCC(C)Cc1ccc(CC(=O)OCCl)cc1
InChIInChI=1S/C13H17ClO2/c1-10(2)7-11-3-5-12(6-4-11)8-13(15)16-9-14/h3-6,10H,7-9H2,1-2H3
InChIKeyJXRFCYPEACGZEK-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.17
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-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 78846651
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
2-methylpropyl 2-(4-aminophenyl)acetate
CID 20504770
2-[4-(2-methylpropyl)phenyl]-N-propan-2-ylacetamide
CID 78814712
ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(2-methylpropyl)phenyl]acetate
CID 140674159
chloromethyl 2-(4-thiocyanatophenyl)acetate
CID 20871597
2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid
CID 90933543
amino 4-(2-methylpropyl)benzoate
CID 163714335
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate?
The IUPAC name of chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate (CID 165349245) is chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate.
What is the SMILES notation for chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate?
The canonical SMILES for chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate is CC(C)Cc1ccc(CC(=O)OCCl)cc1.
What is the InChIKey of chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate?
The InChIKey is JXRFCYPEACGZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-10(2)7-11-3-5-12(6-4-11)8-13(15)16-9-14/h3-6,10H,7-9H2,1-2H3.
What are the key properties of chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate?
chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate has a molecular weight of 240.73 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate is sourced from PubChem (CID 165349245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).