2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

C14H26O5 — CID 87194850

IUPAC2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCCCCC(CC)COC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C14H26O5/c1-5-7-8-11(6-2)9-19-13(17)14(4,18)12(16)10(3)15/h10-11,15,18H,5-9H2,1-4H3
InChIKeyGJYJQQBZWZHIKP-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.45
Rot. Bonds9

About 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (PubChem CID 87194850) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
PubChem CID87194850
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCCCCC(CC)COC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C14H26O5/c1-5-7-8-11(6-2)9-19-13(17)14(4,18)12(16)10(3)15/h10-11,15,18H,5-9H2,1-4H3
InChIKeyGJYJQQBZWZHIKP-UHFFFAOYSA-N
XLogP1.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
CID 88901213
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
CID 160953382
2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 14598735
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The IUPAC name of 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (CID 87194850) is 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.
What is the SMILES notation for 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The canonical SMILES for 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is CCCCC(CC)COC(=O)C(C)(O)C(=O)C(C)O.
What is the InChIKey of 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The InChIKey is GJYJQQBZWZHIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-5-7-8-11(6-2)9-19-13(17)14(4,18)12(16)10(3)15/h10-11,15,18H,5-9H2,1-4H3.
What are the key properties of 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate has a molecular weight of 274.36 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is sourced from PubChem (CID 87194850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).