5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol

C16H31BrO5 — CID 161359020

IUPAC5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol
SMILESCC1(C)OCC(CCBr)CO1.CC1(C)OCC(CCO)CO1
InChIInChI=1S/C8H15BrO2.C8H16O3/c2*1-8(2)10-5-7(3-4-9)6-11-8/h7H,3-6H2,1-2H3;7,9H,3-6H2,1-2H3
InChIKeyVOXRNFPASQAGSF-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.94
Rot. Bonds4

About 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol

5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol (PubChem CID 161359020) has the molecular formula C16H31BrO5 and a molecular weight of 383.32 g/mol. Its IUPAC name is 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol.

Molecular Properties

Compound Name5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol
PubChem CID161359020
Molecular FormulaC16H31BrO5
Molecular Weight383.32 g/mol
Exact Mass382.14
IUPAC Name5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol
SMILESCC1(C)OCC(CCBr)CO1.CC1(C)OCC(CCO)CO1
InChIInChI=1S/C8H15BrO2.C8H16O3/c2*1-8(2)10-5-7(3-4-9)6-11-8/h7H,3-6H2,1-2H3;7,9H,3-6H2,1-2H3
InChIKeyVOXRNFPASQAGSF-UHFFFAOYSA-N
XLogP2.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane
CID 68906149
3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal
CID 15108805
5-(cyclobutylmethyl)-2,2-dimethyl-1,3-dioxane
CID 170618817
5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane
CID 24977691
2-[(7-amino-2,2-dimethyl-1,3-dioxocan-5-yl)oxy]ethanol
CID 123293472
[(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol
CID 134865495
2-[(5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 89342976
(4R)-4-(8-bromooctyl)-2,2-dimethyl-1,3-dioxolane
CID 15540488
4-(5-bromopentyl)-2,2-dimethyl-1,3-dioxolane
CID 13151642
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hexan-1-ol
CID 19391800
3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]propan-1-ol
CID 20812561
2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 71346024

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol?
The IUPAC name of 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol (CID 161359020) is 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol.
What is the SMILES notation for 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol?
The canonical SMILES for 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol is CC1(C)OCC(CCBr)CO1.CC1(C)OCC(CCO)CO1.
What is the InChIKey of 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol?
The InChIKey is VOXRNFPASQAGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2.C8H16O3/c2*1-8(2)10-5-7(3-4-9)6-11-8/h7H,3-6H2,1-2H3;7,9H,3-6H2,1-2H3.
What are the key properties of 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol?
5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol has a molecular weight of 383.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol is sourced from PubChem (CID 161359020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).