methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate

C14H19ClO6 — CID 11347717

IUPACmethyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(OCCOCCOCCCl)c1
InChIInChI=1S/C14H19ClO6/c1-18-14(17)11-2-3-12(16)13(10-11)21-9-8-20-7-6-19-5-4-15/h2-3,10,16H,4-9H2,1H3
InChIKeyMHGWDKWPQRPCSS-UHFFFAOYSA-N
MW318.75 g/mol
LogP1.83
Rot. Bonds10

About methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate

methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate (PubChem CID 11347717) has the molecular formula C14H19ClO6 and a molecular weight of 318.75 g/mol. Its IUPAC name is methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate
PubChem CID11347717
Molecular FormulaC14H19ClO6
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Namemethyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(OCCOCCOCCCl)c1
InChIInChI=1S/C14H19ClO6/c1-18-14(17)11-2-3-12(16)13(10-11)21-9-8-20-7-6-19-5-4-15/h2-3,10,16H,4-9H2,1H3
InChIKeyMHGWDKWPQRPCSS-UHFFFAOYSA-N
XLogP1.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-(dimethylcarbamoyloxy)-4-hydroxybenzoate
CID 125474538
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
methyl 4-(3-hydroxyprop-1-ynyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 174206890
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate (CID 11347717) is methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(OCCOCCOCCCl)c1.
What is the InChIKey of methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate?
The InChIKey is MHGWDKWPQRPCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO6/c1-18-14(17)11-2-3-12(16)13(10-11)21-9-8-20-7-6-19-5-4-15/h2-3,10,16H,4-9H2,1H3.
What are the key properties of methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate?
methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate has a molecular weight of 318.75 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate is sourced from PubChem (CID 11347717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).