ethyl 3,4-diethoxybenzoate

C13H18O4 — CID 586407

IUPACethyl 3,4-diethoxybenzoate
SMILESCCOC(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C13H18O4/c1-4-15-11-8-7-10(13(14)17-6-3)9-12(11)16-5-2/h7-9H,4-6H2,1-3H3
InChIKeyUWWIFSJMLYCVGX-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.66
Rot. Bonds6

About ethyl 3,4-diethoxybenzoate

ethyl 3,4-diethoxybenzoate (PubChem CID 586407) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 3,4-diethoxybenzoate.

Molecular Properties

Compound Nameethyl 3,4-diethoxybenzoate
PubChem CID586407
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 3,4-diethoxybenzoate
SMILESCCOC(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C13H18O4/c1-4-15-11-8-7-10(13(14)17-6-3)9-12(11)16-5-2/h7-9H,4-6H2,1-3H3
InChIKeyUWWIFSJMLYCVGX-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

2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
bis(3,4-diethoxyphenyl)methanone
CID 135325793
ethyl 3-ethoxy-4-(2-oxopropyl)benzoate
CID 134642967
ethyl 3-(dimethylcarbamoyl)-4-ethoxybenzoate
CID 68872362
2-(diethylamino)ethyl 3,4-diethoxybenzoate
CID 23423700
ethyl 6-ethoxy-5-(2-ethoxy-6-ethoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 166059456
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
propyl 3-ethoxy-4-[(4-methylphenyl)methoxy]benzoate
CID 82186309

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-diethoxybenzoate?
The IUPAC name of ethyl 3,4-diethoxybenzoate (CID 586407) is ethyl 3,4-diethoxybenzoate.
What is the SMILES notation for ethyl 3,4-diethoxybenzoate?
The canonical SMILES for ethyl 3,4-diethoxybenzoate is CCOC(=O)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of ethyl 3,4-diethoxybenzoate?
The InChIKey is UWWIFSJMLYCVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-15-11-8-7-10(13(14)17-6-3)9-12(11)16-5-2/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3,4-diethoxybenzoate?
ethyl 3,4-diethoxybenzoate 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 ethyl 3,4-diethoxybenzoate is sourced from PubChem (CID 586407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).