2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol

C13H17BrO3 — CID 117169464

IUPAC2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(Cc2cccc(Br)c2)OCC(CCO)O1
InChIInChI=1S/C13H17BrO3/c1-13(16-9-12(17-13)5-6-15)8-10-3-2-4-11(14)7-10/h2-4,7,12,15H,5-6,8-9H2,1H3
InChIKeyKWUXDZCTDKIGDM-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.51
Rot. Bonds4

About 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol

2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 117169464) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol
PubChem CID117169464
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(Cc2cccc(Br)c2)OCC(CCO)O1
InChIInChI=1S/C13H17BrO3/c1-13(16-9-12(17-13)5-6-15)8-10-3-2-4-11(14)7-10/h2-4,7,12,15H,5-6,8-9H2,1H3
InChIKeyKWUXDZCTDKIGDM-UHFFFAOYSA-N
XLogP2.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol (CID 117169464) is 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol is CC1(Cc2cccc(Br)c2)OCC(CCO)O1.
What is the InChIKey of 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is KWUXDZCTDKIGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-13(16-9-12(17-13)5-6-15)8-10-3-2-4-11(14)7-10/h2-4,7,12,15H,5-6,8-9H2,1H3.
What are the key properties of 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol?
2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 301.18 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 117169464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).