2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid

C15H24O9 — CID 70119473

IUPAC2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
SMILESCC1(C)CC(=O)C=C(C(=O)O)O1.COCCOCCOCC(=O)O
InChIInChI=1S/C8H10O4.C7H14O5/c1-8(2)4-5(9)3-6(12-8)7(10)11;1-10-2-3-11-4-5-12-6-7(8)9/h3H,4H2,1-2H3,(H,10,11);2-6H2,1H3,(H,8,9)
InChIKeyCTYWZLLQZZSDBW-UHFFFAOYSA-N
MW348.35 g/mol
LogP0.47
Rot. Bonds9

About 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid

2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid (PubChem CID 70119473) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
PubChem CID70119473
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
SMILESCC1(C)CC(=O)C=C(C(=O)O)O1.COCCOCCOCC(=O)O
InChIInChI=1S/C8H10O4.C7H14O5/c1-8(2)4-5(9)3-6(12-8)7(10)11;1-10-2-3-11-4-5-12-6-7(8)9/h3H,4H2,1-2H3,(H,10,11);2-6H2,1H3,(H,8,9)
InChIKeyCTYWZLLQZZSDBW-UHFFFAOYSA-N
XLogP0.47
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid (CID 70119473) is 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid is CC1(C)CC(=O)C=C(C(=O)O)O1.COCCOCCOCC(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid?
The InChIKey is CTYWZLLQZZSDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C7H14O5/c1-8(2)4-5(9)3-6(12-8)7(10)11;1-10-2-3-11-4-5-12-6-7(8)9/h3H,4H2,1-2H3,(H,10,11);2-6H2,1H3,(H,8,9).
What are the key properties of 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid?
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid has a molecular weight of 348.35 g/mol, XLogP of 0.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid is sourced from PubChem (CID 70119473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).