(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate

C15H30O3 — CID 155394736

IUPAC(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC(C)(C)CC(C)(C)O
InChIInChI=1S/C15H30O3/c1-8-9-14(4,5)12(16)18-11-13(2,3)10-15(6,7)17/h17H,8-11H2,1-7H3
InChIKeyOECYYWVJMRBILQ-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.54
Rot. Bonds7

About (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate

(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate (PubChem CID 155394736) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate.

Molecular Properties

Compound Name(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate
PubChem CID155394736
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC(C)(C)CC(C)(C)O
InChIInChI=1S/C15H30O3/c1-8-9-14(4,5)12(16)18-11-13(2,3)10-15(6,7)17/h17H,8-11H2,1-7H3
InChIKeyOECYYWVJMRBILQ-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

heptyl 2,2-dimethylpentanoate
CID 138486216
(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate
CID 54059951
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
CID 126514204
1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate
CID 167260498
methyl 2,2-dimethylpentaneperoxoate
CID 150776047
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414
2-(4-hydroxy-2,2,4-trimethylpentanoyl)oxyacetic acid
CID 126746926
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
CID 59988006
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
chloromethyl 2,2-dimethylhexanoate
CID 87893162

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate?
The IUPAC name of (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate (CID 155394736) is (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate.
What is the SMILES notation for (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate?
The canonical SMILES for (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCC(C)(C)CC(C)(C)O.
What is the InChIKey of (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate?
The InChIKey is OECYYWVJMRBILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-8-9-14(4,5)12(16)18-11-13(2,3)10-15(6,7)17/h17H,8-11H2,1-7H3.
What are the key properties of (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate?
(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate has a molecular weight of 258.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate is sourced from PubChem (CID 155394736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).