2-ethyl-2,5-dimethyl-5-propylhexanedioic acid

C13H24O4 — CID 19091011

IUPAC2-ethyl-2,5-dimethyl-5-propylhexanedioic acid
SMILESCCCC(C)(CCC(C)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C13H24O4/c1-5-7-13(4,11(16)17)9-8-12(3,6-2)10(14)15/h5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBLCVTHXXJUUYIC-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.16
Rot. Bonds8

About 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid

2-ethyl-2,5-dimethyl-5-propylhexanedioic acid (PubChem CID 19091011) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid.

Molecular Properties

Compound Name2-ethyl-2,5-dimethyl-5-propylhexanedioic acid
PubChem CID19091011
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-ethyl-2,5-dimethyl-5-propylhexanedioic acid
SMILESCCCC(C)(CCC(C)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C13H24O4/c1-5-7-13(4,11(16)17)9-8-12(3,6-2)10(14)15/h5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBLCVTHXXJUUYIC-UHFFFAOYSA-N
XLogP3.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid?
The IUPAC name of 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid (CID 19091011) is 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid.
What is the SMILES notation for 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid?
The canonical SMILES for 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid is CCCC(C)(CCC(C)(CC)C(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid?
The InChIKey is BLCVTHXXJUUYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-7-13(4,11(16)17)9-8-12(3,6-2)10(14)15/h5-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid?
2-ethyl-2,5-dimethyl-5-propylhexanedioic acid has a molecular weight of 244.33 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,5-dimethyl-5-propylhexanedioic acid is sourced from PubChem (CID 19091011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).