2,5-dimethyl-3,6-dipropoxyterephthalic acid

C16H22O6 — CID 58825396

IUPAC2,5-dimethyl-3,6-dipropoxyterephthalic acid
SMILESCCCOc1c(C)c(C(=O)O)c(OCCC)c(C)c1C(=O)O
InChIInChI=1S/C16H22O6/c1-5-7-21-13-9(3)12(16(19)20)14(22-8-6-2)10(4)11(13)15(17)18/h5-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyRYORXJSGFNGTHN-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.28
Rot. Bonds8

About 2,5-dimethyl-3,6-dipropoxyterephthalic acid

2,5-dimethyl-3,6-dipropoxyterephthalic acid (PubChem CID 58825396) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2,5-dimethyl-3,6-dipropoxyterephthalic acid.

Molecular Properties

Compound Name2,5-dimethyl-3,6-dipropoxyterephthalic acid
PubChem CID58825396
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name2,5-dimethyl-3,6-dipropoxyterephthalic acid
SMILESCCCOc1c(C)c(C(=O)O)c(OCCC)c(C)c1C(=O)O
InChIInChI=1S/C16H22O6/c1-5-7-21-13-9(3)12(16(19)20)14(22-8-6-2)10(4)11(13)15(17)18/h5-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyRYORXJSGFNGTHN-UHFFFAOYSA-N
XLogP3.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate
CID 58835602
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
2,3,5,6-tetrafluoro-4-propoxybenzoic acid
CID 4772907
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
6-bromo-3-methoxy-2-propoxybenzoic acid
CID 66528880
3-bromo-5-hydroxy-4-propoxyphthalic acid
CID 174437487
ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
CID 82552592
diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782
4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid
CID 172783820
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3,6-dipropoxyterephthalic acid?
The IUPAC name of 2,5-dimethyl-3,6-dipropoxyterephthalic acid (CID 58825396) is 2,5-dimethyl-3,6-dipropoxyterephthalic acid.
What is the SMILES notation for 2,5-dimethyl-3,6-dipropoxyterephthalic acid?
The canonical SMILES for 2,5-dimethyl-3,6-dipropoxyterephthalic acid is CCCOc1c(C)c(C(=O)O)c(OCCC)c(C)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-3,6-dipropoxyterephthalic acid?
The InChIKey is RYORXJSGFNGTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-7-21-13-9(3)12(16(19)20)14(22-8-6-2)10(4)11(13)15(17)18/h5-8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2,5-dimethyl-3,6-dipropoxyterephthalic acid?
2,5-dimethyl-3,6-dipropoxyterephthalic acid has a molecular weight of 310.35 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3,6-dipropoxyterephthalic acid is sourced from PubChem (CID 58825396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).