4-(2,2-dimethylpropyl)oxolan-3-one

C9H16O2 — CID 15399466

IUPAC4-(2,2-dimethylpropyl)oxolan-3-one
SMILESCC(C)(C)CC1COCC1=O
InChIInChI=1S/C9H16O2/c1-9(2,3)4-7-5-11-6-8(7)10/h7H,4-6H2,1-3H3
InChIKeyYGVXFKITQJQWBY-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.64
Rot. Bonds1

About 4-(2,2-dimethylpropyl)oxolan-3-one

4-(2,2-dimethylpropyl)oxolan-3-one (PubChem CID 15399466) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)oxolan-3-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)oxolan-3-one
PubChem CID15399466
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-(2,2-dimethylpropyl)oxolan-3-one
SMILESCC(C)(C)CC1COCC1=O
InChIInChI=1S/C9H16O2/c1-9(2,3)4-7-5-11-6-8(7)10/h7H,4-6H2,1-3H3
InChIKeyYGVXFKITQJQWBY-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)oxolan-3-one?
The IUPAC name of 4-(2,2-dimethylpropyl)oxolan-3-one (CID 15399466) is 4-(2,2-dimethylpropyl)oxolan-3-one.
What is the SMILES notation for 4-(2,2-dimethylpropyl)oxolan-3-one?
The canonical SMILES for 4-(2,2-dimethylpropyl)oxolan-3-one is CC(C)(C)CC1COCC1=O.
What is the InChIKey of 4-(2,2-dimethylpropyl)oxolan-3-one?
The InChIKey is YGVXFKITQJQWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2,3)4-7-5-11-6-8(7)10/h7H,4-6H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropyl)oxolan-3-one?
4-(2,2-dimethylpropyl)oxolan-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)oxolan-3-one is sourced from PubChem (CID 15399466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).