2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate

C18H26O7 — CID 175299226

IUPAC2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
SMILESCCC(C(=O)O)C(CC)C(=O)O.CCOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C10H12O3.C8H14O4/c1-3-13-10(11)8-4-6-9(12-2)7-5-8;1-3-5(7(9)10)6(4-2)8(11)12/h4-7H,3H2,1-2H3;5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyLIJWTWIVGPZMEP-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.08
Rot. Bonds8

About 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate

2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate (PubChem CID 175299226) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate.

Molecular Properties

Compound Name2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
PubChem CID175299226
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
SMILESCCC(C(=O)O)C(CC)C(=O)O.CCOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C10H12O3.C8H14O4/c1-3-13-10(11)8-4-6-9(12-2)7-5-8;1-3-5(7(9)10)6(4-2)8(11)12/h4-7H,3H2,1-2H3;5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyLIJWTWIVGPZMEP-UHFFFAOYSA-N
XLogP3.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
ethyl acetate;4-methoxybenzoic acid
CID 158342660
ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 121437225
hex-3-ynyl 4-methoxybenzoate
CID 122365830
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201

Frequently Asked Questions

What is the IUPAC name of 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate?
The IUPAC name of 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate (CID 175299226) is 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate.
What is the SMILES notation for 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate?
The canonical SMILES for 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate is CCC(C(=O)O)C(CC)C(=O)O.CCOC(=O)c1ccc(OC)cc1.
What is the InChIKey of 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate?
The InChIKey is LIJWTWIVGPZMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C8H14O4/c1-3-13-10(11)8-4-6-9(12-2)7-5-8;1-3-5(7(9)10)6(4-2)8(11)12/h4-7H,3H2,1-2H3;5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate?
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate has a molecular weight of 354.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate is sourced from PubChem (CID 175299226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).