propyl 3-(methoxymethoxymethyl)benzoate

C13H18O4 — CID 174489069

IUPACpropyl 3-(methoxymethoxymethyl)benzoate
SMILESCCCOC(=O)c1cccc(COCOC)c1
InChIInChI=1S/C13H18O4/c1-3-7-17-13(14)12-6-4-5-11(8-12)9-16-10-15-2/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyCAGUMYUHYZXZCW-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.37
Rot. Bonds7

About propyl 3-(methoxymethoxymethyl)benzoate

propyl 3-(methoxymethoxymethyl)benzoate (PubChem CID 174489069) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is propyl 3-(methoxymethoxymethyl)benzoate.

Molecular Properties

Compound Namepropyl 3-(methoxymethoxymethyl)benzoate
PubChem CID174489069
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namepropyl 3-(methoxymethoxymethyl)benzoate
SMILESCCCOC(=O)c1cccc(COCOC)c1
InChIInChI=1S/C13H18O4/c1-3-7-17-13(14)12-6-4-5-11(8-12)9-16-10-15-2/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyCAGUMYUHYZXZCW-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propyl 3-(methoxymethyl)benzoate
CID 78846700
propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353227
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
propyl 3-acetylbenzoate
CID 153251461
propyl 3-cyanobenzoate
CID 43389575
methoxymethyl 3-(2-oxopropyl)benzoate
CID 89146440
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate
CID 82353102
(4-propoxyphenyl) 3-(methoxymethyl)benzoate
CID 55382877
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111

Frequently Asked Questions

What is the IUPAC name of propyl 3-(methoxymethoxymethyl)benzoate?
The IUPAC name of propyl 3-(methoxymethoxymethyl)benzoate (CID 174489069) is propyl 3-(methoxymethoxymethyl)benzoate.
What is the SMILES notation for propyl 3-(methoxymethoxymethyl)benzoate?
The canonical SMILES for propyl 3-(methoxymethoxymethyl)benzoate is CCCOC(=O)c1cccc(COCOC)c1.
What is the InChIKey of propyl 3-(methoxymethoxymethyl)benzoate?
The InChIKey is CAGUMYUHYZXZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-7-17-13(14)12-6-4-5-11(8-12)9-16-10-15-2/h4-6,8H,3,7,9-10H2,1-2H3.
What are the key properties of propyl 3-(methoxymethoxymethyl)benzoate?
propyl 3-(methoxymethoxymethyl)benzoate has a molecular weight of 238.28 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(methoxymethoxymethyl)benzoate is sourced from PubChem (CID 174489069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).