propyl 4-ethoxy-3-methoxybenzoate

C13H18O4 — CID 78907992

IUPACpropyl 4-ethoxy-3-methoxybenzoate
SMILESCCCOC(=O)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C13H18O4/c1-4-8-17-13(14)10-6-7-11(16-5-2)12(9-10)15-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyRRZCNBFIYDBIAM-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.66
Rot. Bonds6

About propyl 4-ethoxy-3-methoxybenzoate

propyl 4-ethoxy-3-methoxybenzoate (PubChem CID 78907992) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is propyl 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Namepropyl 4-ethoxy-3-methoxybenzoate
PubChem CID78907992
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namepropyl 4-ethoxy-3-methoxybenzoate
SMILESCCCOC(=O)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C13H18O4/c1-4-8-17-13(14)10-6-7-11(16-5-2)12(9-10)15-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyRRZCNBFIYDBIAM-UHFFFAOYSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 7311948
ethyl 3,4-diethoxybenzoate
CID 586407
propyl 3-ethoxy-4-[(4-methylphenyl)methoxy]benzoate
CID 82186309
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
2-propoxyethyl 4-ethoxy-3-methylbenzoate
CID 86939194
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903

Frequently Asked Questions

What is the IUPAC name of propyl 4-ethoxy-3-methoxybenzoate?
The IUPAC name of propyl 4-ethoxy-3-methoxybenzoate (CID 78907992) is propyl 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for propyl 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for propyl 4-ethoxy-3-methoxybenzoate is CCCOC(=O)c1ccc(OCC)c(OC)c1.
What is the InChIKey of propyl 4-ethoxy-3-methoxybenzoate?
The InChIKey is RRZCNBFIYDBIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-8-17-13(14)10-6-7-11(16-5-2)12(9-10)15-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of propyl 4-ethoxy-3-methoxybenzoate?
propyl 4-ethoxy-3-methoxybenzoate has a molecular weight of 238.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 78907992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).