2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane

C20H25BrO6 — CID 122423293

IUPAC2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane
SMILESBrCC1OCCO1.Oc1ccccc1.c1ccc(OCC2OCCO2)cc1
InChIInChI=1S/C10H12O3.C6H6O.C4H7BrO2/c1-2-4-9(5-3-1)13-8-10-11-6-7-12-10;7-6-4-2-1-3-5-6;5-3-4-6-1-2-7-4/h1-5,10H,6-8H2;1-5,7H;4H,1-3H2
InChIKeyRVKKVXVOKBIDFI-UHFFFAOYSA-N
MW441.32 g/mol
LogP3.58
Rot. Bonds4

About 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane

2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane (PubChem CID 122423293) has the molecular formula C20H25BrO6 and a molecular weight of 441.32 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane
PubChem CID122423293
Molecular FormulaC20H25BrO6
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane
SMILESBrCC1OCCO1.Oc1ccccc1.c1ccc(OCC2OCCO2)cc1
InChIInChI=1S/C10H12O3.C6H6O.C4H7BrO2/c1-2-4-9(5-3-1)13-8-10-11-6-7-12-10;7-6-4-2-1-3-5-6;5-3-4-6-1-2-7-4/h1-5,10H,6-8H2;1-5,7H;4H,1-3H2
InChIKeyRVKKVXVOKBIDFI-UHFFFAOYSA-N
XLogP3.58
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane?
The IUPAC name of 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane (CID 122423293) is 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane.
What is the SMILES notation for 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane?
The canonical SMILES for 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane is BrCC1OCCO1.Oc1ccccc1.c1ccc(OCC2OCCO2)cc1.
What is the InChIKey of 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane?
The InChIKey is RVKKVXVOKBIDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C6H6O.C4H7BrO2/c1-2-4-9(5-3-1)13-8-10-11-6-7-12-10;7-6-4-2-1-3-5-6;5-3-4-6-1-2-7-4/h1-5,10H,6-8H2;1-5,7H;4H,1-3H2.
What are the key properties of 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane?
2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane has a molecular weight of 441.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 122423293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).