4,4-diethylheptane-2,2,4,4-tetracarboxylic acid

C15H24O8 — CID 54357900

IUPAC4,4-diethylheptane-2,2,4,4-tetracarboxylic acid
SMILESCCC(C(=O)O)(C(=O)O)C(CC)(CC)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C15H24O8/c1-5-13(6-2,14(7-3,9(16)17)10(18)19)15(8-4,11(20)21)12(22)23/h5-8H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyUKKNDVGDLUMYDN-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.92
Rot. Bonds10

About 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid

4,4-diethylheptane-2,2,4,4-tetracarboxylic acid (PubChem CID 54357900) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid.

Molecular Properties

Compound Name4,4-diethylheptane-2,2,4,4-tetracarboxylic acid
PubChem CID54357900
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name4,4-diethylheptane-2,2,4,4-tetracarboxylic acid
SMILESCCC(C(=O)O)(C(=O)O)C(CC)(CC)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C15H24O8/c1-5-13(6-2,14(7-3,9(16)17)10(18)19)15(8-4,11(20)21)12(22)23/h5-8H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyUKKNDVGDLUMYDN-UHFFFAOYSA-N
XLogP1.92
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetraethylbutanedioic acid
CID 23424098
azane;2,2-diethylbutanoic acid
CID 173369262
acetic acid;2,2-diethylbutanoic acid
CID 162011618
2,2-dimethylbutanoic acid;methane
CID 159782886
magnesium;2,2-diethylpropanedioic acid;hydride
CID 173359738
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
bis(2-ethyl-2-hydroxybutanoic acid);oxochromium
CID 10991103
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622
2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid
CID 141153642
(2S)-2-fluoro-2-methylbutanoic acid
CID 18651777
CID 161277125
CID 161277125

Frequently Asked Questions

What is the IUPAC name of 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid?
The IUPAC name of 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid (CID 54357900) is 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid.
What is the SMILES notation for 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid?
The canonical SMILES for 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid is CCC(C(=O)O)(C(=O)O)C(CC)(CC)C(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid?
The InChIKey is UKKNDVGDLUMYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O8/c1-5-13(6-2,14(7-3,9(16)17)10(18)19)15(8-4,11(20)21)12(22)23/h5-8H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid?
4,4-diethylheptane-2,2,4,4-tetracarboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 1.92, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethylheptane-2,2,4,4-tetracarboxylic acid is sourced from PubChem (CID 54357900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).