3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one

C16H30O4 — CID 91491028

IUPAC3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one
SMILESCC(C)(C)CC(C)(C(O)OC1CCOC1=O)C(C)(C)C
InChIInChI=1S/C16H30O4/c1-14(2,3)10-16(7,15(4,5)6)13(18)20-11-8-9-19-12(11)17/h11,13,18H,8-10H2,1-7H3
InChIKeyDVGRJCJIDRRFLJ-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.13
Rot. Bonds4

About 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one

3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one (PubChem CID 91491028) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one.

Molecular Properties

Compound Name3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one
PubChem CID91491028
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one
SMILESCC(C)(C)CC(C)(C(O)OC1CCOC1=O)C(C)(C)C
InChIInChI=1S/C16H30O4/c1-14(2,3)10-16(7,15(4,5)6)13(18)20-11-8-9-19-12(11)17/h11,13,18H,8-10H2,1-7H3
InChIKeyDVGRJCJIDRRFLJ-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one?
The IUPAC name of 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one (CID 91491028) is 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one.
What is the SMILES notation for 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one?
The canonical SMILES for 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one is CC(C)(C)CC(C)(C(O)OC1CCOC1=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one?
The InChIKey is DVGRJCJIDRRFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-14(2,3)10-16(7,15(4,5)6)13(18)20-11-8-9-19-12(11)17/h11,13,18H,8-10H2,1-7H3.
What are the key properties of 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one?
3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one has a molecular weight of 286.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one is sourced from PubChem (CID 91491028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).