1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate

C21H40O6 — CID 167260498

IUPAC1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(O)CC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)OCC(C)(C)CO
InChIInChI=1S/C21H40O6/c1-17(2,13-22)14-26-15(23)18(3,4)11-19(5,6)16(24)27-21(9,10)12-20(7,8)25/h22,25H,11-14H2,1-10H3
InChIKeyBLCWVTQFFFXFSY-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.47
Rot. Bonds10

About 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate

1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate (PubChem CID 167260498) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate
PubChem CID167260498
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(O)CC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)OCC(C)(C)CO
InChIInChI=1S/C21H40O6/c1-17(2,13-22)14-26-15(23)18(3,4)11-19(5,6)16(24)27-21(9,10)12-20(7,8)25/h22,25H,11-14H2,1-10H3
InChIKeyBLCWVTQFFFXFSY-UHFFFAOYSA-N
XLogP3.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
CID 21116186
(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate
CID 54059951
(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate
CID 155394736
(4-amino-2,4-dimethylpentan-2-yl) 2,2,4,4-tetramethylpentanoate
CID 129171605
2-(4-hydroxy-2,2,4-trimethylpentanoyl)oxyacetic acid
CID 126746926
(5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate
CID 150990744
[2,4-dimethyl-4-(2,4,4-trimethylpentan-2-yloxy)pentan-2-yl] 2,2,4,4-tetramethylpentanoate
CID 145316987
2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate
CID 123226965
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate
CID 23431557

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate (CID 167260498) is 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate is CC(C)(O)CC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)OCC(C)(C)CO.
What is the InChIKey of 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate?
The InChIKey is BLCWVTQFFFXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6/c1-17(2,13-22)14-26-15(23)18(3,4)11-19(5,6)16(24)27-21(9,10)12-20(7,8)25/h22,25H,11-14H2,1-10H3.
What are the key properties of 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate?
1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate has a molecular weight of 388.55 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 167260498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).