tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate

C14H28O3 — CID 66338731

IUPACtert-butyl 3-hydroxy-2,3,6-trimethylheptanoate
SMILESCC(C)CCC(C)(O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28O3/c1-10(2)8-9-14(7,16)11(3)12(15)17-13(4,5)6/h10-11,16H,8-9H2,1-7H3
InChIKeyMSWXTILJTQNFJC-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate

tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate (PubChem CID 66338731) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2,3,6-trimethylheptanoate
PubChem CID66338731
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nametert-butyl 3-hydroxy-2,3,6-trimethylheptanoate
SMILESCC(C)CCC(C)(O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28O3/c1-10(2)8-9-14(7,16)11(3)12(15)17-13(4,5)6/h10-11,16H,8-9H2,1-7H3
InChIKeyMSWXTILJTQNFJC-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate?
The IUPAC name of tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate (CID 66338731) is tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate?
The canonical SMILES for tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate is CC(C)CCC(C)(O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate?
The InChIKey is MSWXTILJTQNFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-10(2)8-9-14(7,16)11(3)12(15)17-13(4,5)6/h10-11,16H,8-9H2,1-7H3.
What are the key properties of tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate?
tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate has a molecular weight of 244.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate is sourced from PubChem (CID 66338731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).