3,3,4,4,5-pentamethyl-5-propyloxolan-2-one

C12H22O2 — CID 21402914

IUPAC3,3,4,4,5-pentamethyl-5-propyloxolan-2-one
SMILESCCCC1(C)OC(=O)C(C)(C)C1(C)C
InChIInChI=1S/C12H22O2/c1-7-8-12(6)11(4,5)10(2,3)9(13)14-12/h7-8H2,1-6H3
InChIKeyKINOCHVIWJDOPD-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds2

About 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one

3,3,4,4,5-pentamethyl-5-propyloxolan-2-one (PubChem CID 21402914) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one.

Molecular Properties

Compound Name3,3,4,4,5-pentamethyl-5-propyloxolan-2-one
PubChem CID21402914
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3,3,4,4,5-pentamethyl-5-propyloxolan-2-one
SMILESCCCC1(C)OC(=O)C(C)(C)C1(C)C
InChIInChI=1S/C12H22O2/c1-7-8-12(6)11(4,5)10(2,3)9(13)14-12/h7-8H2,1-6H3
InChIKeyKINOCHVIWJDOPD-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one?
The IUPAC name of 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one (CID 21402914) is 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one.
What is the SMILES notation for 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one?
The canonical SMILES for 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one is CCCC1(C)OC(=O)C(C)(C)C1(C)C.
What is the InChIKey of 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one?
The InChIKey is KINOCHVIWJDOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-8-12(6)11(4,5)10(2,3)9(13)14-12/h7-8H2,1-6H3.
What are the key properties of 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one?
3,3,4,4,5-pentamethyl-5-propyloxolan-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5-pentamethyl-5-propyloxolan-2-one is sourced from PubChem (CID 21402914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).