ethyl 2-(3-methoxypropoxy)benzoate

C13H18O4 — CID 54075069

IUPACethyl 2-(3-methoxypropoxy)benzoate
SMILESCCOC(=O)c1ccccc1OCCCOC
InChIInChI=1S/C13H18O4/c1-3-16-13(14)11-7-4-5-8-12(11)17-10-6-9-15-2/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyMJCSAPMOGFVABP-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.28
Rot. Bonds7

About ethyl 2-(3-methoxypropoxy)benzoate

ethyl 2-(3-methoxypropoxy)benzoate (PubChem CID 54075069) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 2-(3-methoxypropoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-methoxypropoxy)benzoate
PubChem CID54075069
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 2-(3-methoxypropoxy)benzoate
SMILESCCOC(=O)c1ccccc1OCCCOC
InChIInChI=1S/C13H18O4/c1-3-16-13(14)11-7-4-5-8-12(11)17-10-6-9-15-2/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyMJCSAPMOGFVABP-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 140972471
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
3-methoxypropyl 2-aminobenzoate
CID 61278385
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
pentyl 2-propoxybenzoate
CID 70564677
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxypropoxy)benzoate?
The IUPAC name of ethyl 2-(3-methoxypropoxy)benzoate (CID 54075069) is ethyl 2-(3-methoxypropoxy)benzoate.
What is the SMILES notation for ethyl 2-(3-methoxypropoxy)benzoate?
The canonical SMILES for ethyl 2-(3-methoxypropoxy)benzoate is CCOC(=O)c1ccccc1OCCCOC.
What is the InChIKey of ethyl 2-(3-methoxypropoxy)benzoate?
The InChIKey is MJCSAPMOGFVABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-13(14)11-7-4-5-8-12(11)17-10-6-9-15-2/h4-5,7-8H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 2-(3-methoxypropoxy)benzoate?
ethyl 2-(3-methoxypropoxy)benzoate has a molecular weight of 238.28 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxypropoxy)benzoate is sourced from PubChem (CID 54075069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).