2,3-dimethyl-4-oxo-4-pentoxybutanoic acid

C11H20O4 — CID 23514768

IUPAC2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
SMILESCCCCCOC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-5-6-7-15-11(14)9(3)8(2)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyNCRBXHIXZSBRFZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds7

About 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid

2,3-dimethyl-4-oxo-4-pentoxybutanoic acid (PubChem CID 23514768) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
PubChem CID23514768
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
SMILESCCCCCOC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-5-6-7-15-11(14)9(3)8(2)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyNCRBXHIXZSBRFZ-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid 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-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
octyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 100966025
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid (CID 23514768) is 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid is CCCCCOC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid?
The InChIKey is NCRBXHIXZSBRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-6-7-15-11(14)9(3)8(2)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid?
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-pentoxybutanoic acid is sourced from PubChem (CID 23514768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).