7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane

C15H19BrO3 — CID 126754267

IUPAC7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane
SMILESBrc1cccc(OCC2CCCC3(C2)OCCO3)c1
InChIInChI=1S/C15H19BrO3/c16-13-4-1-5-14(9-13)17-11-12-3-2-6-15(10-12)18-7-8-19-15/h1,4-5,9,12H,2-3,6-8,10-11H2
InChIKeyJIZNGANNOHLJKU-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.76
Rot. Bonds3

About 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane

7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 126754267) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane
PubChem CID126754267
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane
SMILESBrc1cccc(OCC2CCCC3(C2)OCCO3)c1
InChIInChI=1S/C15H19BrO3/c16-13-4-1-5-14(9-13)17-11-12-3-2-6-15(10-12)18-7-8-19-15/h1,4-5,9,12H,2-3,6-8,10-11H2
InChIKeyJIZNGANNOHLJKU-UHFFFAOYSA-N
XLogP3.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 142361596
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CID 102898159
1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596
3-[(3-bromophenoxy)methyl]pyrrolidine
CID 56830201
(7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
CID 91146571
3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine
CID 165429268
(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride
CID 165429338
1-(3-bromophenoxy)-3-cyclopentylpropan-2-ol
CID 103160598
8-(3-bromophenoxy)-5-oxaspiro[3.5]nonane
CID 79906398
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CID 59476029

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane (CID 126754267) is 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane is Brc1cccc(OCC2CCCC3(C2)OCCO3)c1.
What is the InChIKey of 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is JIZNGANNOHLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c16-13-4-1-5-14(9-13)17-11-12-3-2-6-15(10-12)18-7-8-19-15/h1,4-5,9,12H,2-3,6-8,10-11H2.
What are the key properties of 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane?
7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 327.22 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 126754267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).