3,5-diethylphthalic acid;2,4,6-trimethylpyridine

C20H25NO4 — CID 174757082

IUPAC3,5-diethylphthalic acid;2,4,6-trimethylpyridine
SMILESCCc1cc(CC)c(C(=O)O)c(C(=O)O)c1.Cc1cc(C)nc(C)c1
InChIInChI=1S/C12H14O4.C8H11N/c1-3-7-5-8(4-2)10(12(15)16)9(6-7)11(13)14;1-6-4-7(2)9-8(3)5-6/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);4-5H,1-3H3
InChIKeyCKXIACYRRRQSDA-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.21
Rot. Bonds4

About 3,5-diethylphthalic acid;2,4,6-trimethylpyridine

3,5-diethylphthalic acid;2,4,6-trimethylpyridine (PubChem CID 174757082) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3,5-diethylphthalic acid;2,4,6-trimethylpyridine.

Molecular Properties

Compound Name3,5-diethylphthalic acid;2,4,6-trimethylpyridine
PubChem CID174757082
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3,5-diethylphthalic acid;2,4,6-trimethylpyridine
SMILESCCc1cc(CC)c(C(=O)O)c(C(=O)O)c1.Cc1cc(C)nc(C)c1
InChIInChI=1S/C12H14O4.C8H11N/c1-3-7-5-8(4-2)10(12(15)16)9(6-7)11(13)14;1-6-4-7(2)9-8(3)5-6/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);4-5H,1-3H3
InChIKeyCKXIACYRRRQSDA-UHFFFAOYSA-N
XLogP4.21
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-diethylnaphthalene-1,8-dicarboxylic acid
CID 70141168
ethyl 2,4,6-triethylbenzoate
CID 12702183
3,5-diethyl-4-methylphthalic acid
CID 87702894
2,4,6-triethylbenzoyl iodide
CID 139959913
2-(4,6-dimethyl-2-pyridinyl)acetic acid
CID 23339817
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
5-ethyl-2-methyl-1H-indole-7-carboxylic acid
CID 83964802
3,5-dioctylphthalic acid;pyridine
CID 174584296
sulfane;2,4,6-trimethylpyridine
CID 69294176
2-ethyl-4-methylbenzoic acid
CID 19886963
2-(2-aminoethyl)-5-ethylbenzoic acid
CID 83853045
4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053869

Frequently Asked Questions

What is the IUPAC name of 3,5-diethylphthalic acid;2,4,6-trimethylpyridine?
The IUPAC name of 3,5-diethylphthalic acid;2,4,6-trimethylpyridine (CID 174757082) is 3,5-diethylphthalic acid;2,4,6-trimethylpyridine.
What is the SMILES notation for 3,5-diethylphthalic acid;2,4,6-trimethylpyridine?
The canonical SMILES for 3,5-diethylphthalic acid;2,4,6-trimethylpyridine is CCc1cc(CC)c(C(=O)O)c(C(=O)O)c1.Cc1cc(C)nc(C)c1.
What is the InChIKey of 3,5-diethylphthalic acid;2,4,6-trimethylpyridine?
The InChIKey is CKXIACYRRRQSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C8H11N/c1-3-7-5-8(4-2)10(12(15)16)9(6-7)11(13)14;1-6-4-7(2)9-8(3)5-6/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);4-5H,1-3H3.
What are the key properties of 3,5-diethylphthalic acid;2,4,6-trimethylpyridine?
3,5-diethylphthalic acid;2,4,6-trimethylpyridine has a molecular weight of 343.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethylphthalic acid;2,4,6-trimethylpyridine is sourced from PubChem (CID 174757082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).