2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid

C15H18O8 — CID 18471117

IUPAC2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
SMILESCCOC(=O)COc1cccc(C(=O)O)c1OCC(=O)OCC
InChIInChI=1S/C15H18O8/c1-3-20-12(16)8-22-11-7-5-6-10(15(18)19)14(11)23-9-13(17)21-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyJHMCWFPBGAVHFM-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.27
Rot. Bonds9

About 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid

2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid (PubChem CID 18471117) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid.

Molecular Properties

Compound Name2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
PubChem CID18471117
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
SMILESCCOC(=O)COc1cccc(C(=O)O)c1OCC(=O)OCC
InChIInChI=1S/C15H18O8/c1-3-20-12(16)8-22-11-7-5-6-10(15(18)19)14(11)23-9-13(17)21-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyJHMCWFPBGAVHFM-UHFFFAOYSA-N
XLogP1.27
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-3-ethoxybenzoic acid
CID 61488462
2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
CID 158433715
CID 88907825
CID 88907825
3-ethoxy-2-(2-hydroxypropoxy)benzoic acid
CID 60884976
ethyl 2-[2-(3-phenylpropanoyl)phenoxy]acetate
CID 14976661
5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
CID 113438814
ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate
CID 15471713
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582
ethyl 2-(3-amino-2-fluorophenoxy)acetate
CID 141351730
2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid
CID 79624013

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid?
The IUPAC name of 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid (CID 18471117) is 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid.
What is the SMILES notation for 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid?
The canonical SMILES for 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid is CCOC(=O)COc1cccc(C(=O)O)c1OCC(=O)OCC.
What is the InChIKey of 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid?
The InChIKey is JHMCWFPBGAVHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c1-3-20-12(16)8-22-11-7-5-6-10(15(18)19)14(11)23-9-13(17)21-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid?
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid has a molecular weight of 326.30 g/mol, XLogP of 1.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid is sourced from PubChem (CID 18471117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).