methyl 2-(6-chlorohexoxy)benzoate

C14H19ClO3 — CID 55053094

IUPACmethyl 2-(6-chlorohexoxy)benzoate
SMILESCOC(=O)c1ccccc1OCCCCCCCl
InChIInChI=1S/C14H19ClO3/c1-17-14(16)12-8-4-5-9-13(12)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyKMCCINAUHFDMLT-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.65
Rot. Bonds8

About methyl 2-(6-chlorohexoxy)benzoate

methyl 2-(6-chlorohexoxy)benzoate (PubChem CID 55053094) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is methyl 2-(6-chlorohexoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(6-chlorohexoxy)benzoate
PubChem CID55053094
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-(6-chlorohexoxy)benzoate
SMILESCOC(=O)c1ccccc1OCCCCCCCl
InChIInChI=1S/C14H19ClO3/c1-17-14(16)12-8-4-5-9-13(12)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyKMCCINAUHFDMLT-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-bromobutoxy)benzoate
CID 11066070
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
CID 10452745
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
methyl 2-(4-chlorobut-2-enoxy)benzoate
CID 77051271
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
methyl 2-[4-(2-methylquinolin-8-yl)oxybutoxy]benzoate
CID 2183287
butyl 2-octoxybenzoate
CID 50943104

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chlorohexoxy)benzoate?
The IUPAC name of methyl 2-(6-chlorohexoxy)benzoate (CID 55053094) is methyl 2-(6-chlorohexoxy)benzoate.
What is the SMILES notation for methyl 2-(6-chlorohexoxy)benzoate?
The canonical SMILES for methyl 2-(6-chlorohexoxy)benzoate is COC(=O)c1ccccc1OCCCCCCCl.
What is the InChIKey of methyl 2-(6-chlorohexoxy)benzoate?
The InChIKey is KMCCINAUHFDMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-17-14(16)12-8-4-5-9-13(12)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of methyl 2-(6-chlorohexoxy)benzoate?
methyl 2-(6-chlorohexoxy)benzoate has a molecular weight of 270.76 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chlorohexoxy)benzoate is sourced from PubChem (CID 55053094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).