1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate

C23H36O6 — CID 146178831

IUPAC1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate
SMILESCCC(C)(C)CC(O)COC(=O)c1ccc(C(=O)OCC(O)C(C)(C)CC)cc1
InChIInChI=1S/C23H36O6/c1-7-22(3,4)13-18(24)14-28-20(26)16-9-11-17(12-10-16)21(27)29-15-19(25)23(5,6)8-2/h9-12,18-19,24-25H,7-8,13-15H2,1-6H3
InChIKeyBSHDFKLQWRJBCQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.98
Rot. Bonds11

About 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate

1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate (PubChem CID 146178831) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate
PubChem CID146178831
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate
SMILESCCC(C)(C)CC(O)COC(=O)c1ccc(C(=O)OCC(O)C(C)(C)CC)cc1
InChIInChI=1S/C23H36O6/c1-7-22(3,4)13-18(24)14-28-20(26)16-9-11-17(12-10-16)21(27)29-15-19(25)23(5,6)8-2/h9-12,18-19,24-25H,7-8,13-15H2,1-6H3
InChIKeyBSHDFKLQWRJBCQ-UHFFFAOYSA-N
XLogP3.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate with MolForge

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Related Compounds

(2-hydroxy-4,4-dimethylhexyl) 2-aminoacetate
CID 163741981
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate
CID 166912645
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
CID 22728349
[3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate
CID 11782719
[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
CID 166949518
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate (CID 146178831) is 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate is CCC(C)(C)CC(O)COC(=O)c1ccc(C(=O)OCC(O)C(C)(C)CC)cc1.
What is the InChIKey of 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate?
The InChIKey is BSHDFKLQWRJBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-7-22(3,4)13-18(24)14-28-20(26)16-9-11-17(12-10-16)21(27)29-15-19(25)23(5,6)8-2/h9-12,18-19,24-25H,7-8,13-15H2,1-6H3.
What are the key properties of 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate?
1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate has a molecular weight of 408.54 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 146178831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).