3-butoxycarbonyl-2-methylpentanedioic acid

C11H18O6 — CID 101279056

IUPAC3-butoxycarbonyl-2-methylpentanedioic acid
SMILESCCCCOC(=O)C(CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C11H18O6/c1-3-4-5-17-11(16)8(6-9(12)13)7(2)10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeySIIIIPSHUODGFD-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.14
Rot. Bonds8

About 3-butoxycarbonyl-2-methylpentanedioic acid

3-butoxycarbonyl-2-methylpentanedioic acid (PubChem CID 101279056) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-butoxycarbonyl-2-methylpentanedioic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-2-methylpentanedioic acid
PubChem CID101279056
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name3-butoxycarbonyl-2-methylpentanedioic acid
SMILESCCCCOC(=O)C(CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C11H18O6/c1-3-4-5-17-11(16)8(6-9(12)13)7(2)10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeySIIIIPSHUODGFD-UHFFFAOYSA-N
XLogP1.14
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butoxycarbonyl-2-methylpentanedioic 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

2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate
CID 101278972
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid
CID 139651939
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
2-butoxycarbonylbut-3-enoic acid
CID 150960339
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-2-methylpentanedioic acid?
The IUPAC name of 3-butoxycarbonyl-2-methylpentanedioic acid (CID 101279056) is 3-butoxycarbonyl-2-methylpentanedioic acid.
What is the SMILES notation for 3-butoxycarbonyl-2-methylpentanedioic acid?
The canonical SMILES for 3-butoxycarbonyl-2-methylpentanedioic acid is CCCCOC(=O)C(CC(=O)O)C(C)C(=O)O.
What is the InChIKey of 3-butoxycarbonyl-2-methylpentanedioic acid?
The InChIKey is SIIIIPSHUODGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-3-4-5-17-11(16)8(6-9(12)13)7(2)10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-butoxycarbonyl-2-methylpentanedioic acid?
3-butoxycarbonyl-2-methylpentanedioic acid has a molecular weight of 246.26 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-2-methylpentanedioic acid is sourced from PubChem (CID 101279056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).