2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid

C24H44O6 — CID 170154703

IUPAC2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid
SMILESCCC(C)C(C)C(OC(=O)C(CC(C)C(C)C)OC(=O)CC(C)CC(C)C)C(=O)O
InChIInChI=1S/C24H44O6/c1-10-17(7)19(9)22(23(26)27)30-24(28)20(13-18(8)15(4)5)29-21(25)12-16(6)11-14(2)3/h14-20,22H,10-13H2,1-9H3,(H,26,27)
InChIKeyNJBBMMYQYFASKM-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.33
Rot. Bonds14

About 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid

2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid (PubChem CID 170154703) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid
PubChem CID170154703
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid
SMILESCCC(C)C(C)C(OC(=O)C(CC(C)C(C)C)OC(=O)CC(C)CC(C)C)C(=O)O
InChIInChI=1S/C24H44O6/c1-10-17(7)19(9)22(23(26)27)30-24(28)20(13-18(8)15(4)5)29-21(25)12-16(6)11-14(2)3/h14-20,22H,10-13H2,1-9H3,(H,26,27)
InChIKeyNJBBMMYQYFASKM-UHFFFAOYSA-N
XLogP5.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid?
The IUPAC name of 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid (CID 170154703) is 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid?
The canonical SMILES for 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid is CCC(C)C(C)C(OC(=O)C(CC(C)C(C)C)OC(=O)CC(C)CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid?
The InChIKey is NJBBMMYQYFASKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-10-17(7)19(9)22(23(26)27)30-24(28)20(13-18(8)15(4)5)29-21(25)12-16(6)11-14(2)3/h14-20,22H,10-13H2,1-9H3,(H,26,27).
What are the key properties of 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid?
2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid has a molecular weight of 428.61 g/mol, XLogP of 5.33, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylhexanoyloxy)-4,5-dimethylhexanoyl]oxy-3,4-dimethylhexanoic acid is sourced from PubChem (CID 170154703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).