2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate

C14H28O3 — CID 166505142

IUPAC2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate
SMILESCCC(C)CC(C)C(C)COC(=O)C(C)(C)O
InChIInChI=1S/C14H28O3/c1-7-10(2)8-11(3)12(4)9-17-13(15)14(5,6)16/h10-12,16H,7-9H2,1-6H3
InChIKeyCHRYLNKCRBMHAX-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.01
Rot. Bonds7

About 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate

2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate (PubChem CID 166505142) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate
PubChem CID166505142
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate
SMILESCCC(C)CC(C)C(C)COC(=O)C(C)(C)O
InChIInChI=1S/C14H28O3/c1-7-10(2)8-11(3)12(4)9-17-13(15)14(5,6)16/h10-12,16H,7-9H2,1-6H3
InChIKeyCHRYLNKCRBMHAX-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate?
The IUPAC name of 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate (CID 166505142) is 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate?
The canonical SMILES for 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate is CCC(C)CC(C)C(C)COC(=O)C(C)(C)O.
What is the InChIKey of 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate?
The InChIKey is CHRYLNKCRBMHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-7-10(2)8-11(3)12(4)9-17-13(15)14(5,6)16/h10-12,16H,7-9H2,1-6H3.
What are the key properties of 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate?
2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate has a molecular weight of 244.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 166505142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).