4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate

C13H17O3- — CID 23393384

IUPAC4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate
SMILESCCCc1cc(C2(C)OOC2C)ccc1[O-]
InChIInChI=1S/C13H18O3/c1-4-5-10-8-11(6-7-12(10)14)13(3)9(2)15-16-13/h6-9,14H,4-5H2,1-3H3/p-1
InChIKeyUDLLGIGTPLYCLJ-UHFFFAOYSA-M
MW221.28 g/mol
LogP2.28
Rot. Bonds3

About 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate

4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate (PubChem CID 23393384) has the molecular formula C13H17O3- and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate.

Molecular Properties

Compound Name4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate
PubChem CID23393384
Molecular FormulaC13H17O3-
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate
SMILESCCCc1cc(C2(C)OOC2C)ccc1[O-]
InChIInChI=1S/C13H18O3/c1-4-5-10-8-11(6-7-12(10)14)13(3)9(2)15-16-13/h6-9,14H,4-5H2,1-3H3/p-1
InChIKeyUDLLGIGTPLYCLJ-UHFFFAOYSA-M
XLogP2.28
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate?
The IUPAC name of 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate (CID 23393384) is 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate.
What is the SMILES notation for 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate?
The canonical SMILES for 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate is CCCc1cc(C2(C)OOC2C)ccc1[O-].
What is the InChIKey of 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate?
The InChIKey is UDLLGIGTPLYCLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3/c1-4-5-10-8-11(6-7-12(10)14)13(3)9(2)15-16-13/h6-9,14H,4-5H2,1-3H3/p-1.
What are the key properties of 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate?
4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate has a molecular weight of 221.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyldioxetan-3-yl)-2-propylphenolate is sourced from PubChem (CID 23393384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).