2,5-diethyl-3-methylhexanedioic acid

C11H20O4 — CID 173451438

IUPAC2,5-diethyl-3-methylhexanedioic acid
SMILESCCC(CC(C)C(CC)C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-8(10(12)13)6-7(3)9(5-2)11(14)15/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXRERXLJPOIMCPF-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.23
Rot. Bonds7

About 2,5-diethyl-3-methylhexanedioic acid

2,5-diethyl-3-methylhexanedioic acid (PubChem CID 173451438) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,5-diethyl-3-methylhexanedioic acid.

Molecular Properties

Compound Name2,5-diethyl-3-methylhexanedioic acid
PubChem CID173451438
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2,5-diethyl-3-methylhexanedioic acid
SMILESCCC(CC(C)C(CC)C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-8(10(12)13)6-7(3)9(5-2)11(14)15/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXRERXLJPOIMCPF-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
2-ethyl-4-fluoropentanoic acid
CID 142907671
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
ethane;2-ethylbutanoic acid
CID 142229949
CID 87086045
CID 87086045
CID 123134376
CID 123134376
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
2-ethyl-4,6-dimethylheptanedioic acid
CID 156625927
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
2-ethyl-4-hydroxy-4,5-dimethylhexanoic acid
CID 114495170
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
4-carbamoyl-6-carboxy-2-methyloctanoate
CID 176624097

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-3-methylhexanedioic acid?
The IUPAC name of 2,5-diethyl-3-methylhexanedioic acid (CID 173451438) is 2,5-diethyl-3-methylhexanedioic acid.
What is the SMILES notation for 2,5-diethyl-3-methylhexanedioic acid?
The canonical SMILES for 2,5-diethyl-3-methylhexanedioic acid is CCC(CC(C)C(CC)C(=O)O)C(=O)O.
What is the InChIKey of 2,5-diethyl-3-methylhexanedioic acid?
The InChIKey is XRERXLJPOIMCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-8(10(12)13)6-7(3)9(5-2)11(14)15/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2,5-diethyl-3-methylhexanedioic acid?
2,5-diethyl-3-methylhexanedioic acid has a molecular weight of 216.28 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-3-methylhexanedioic acid is sourced from PubChem (CID 173451438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).