2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane

C7H8Br6O2 — CID 18927784

IUPAC2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane
SMILESBrC(Br)(Br)C(OC1CCCO1)C(Br)(Br)Br
InChIInChI=1S/C7H8Br6O2/c8-6(9,10)5(7(11,12)13)15-4-2-1-3-14-4/h4-5H,1-3H2
InChIKeyRDHXQZNJKIANJO-UHFFFAOYSA-N
MW603.56 g/mol
LogP5.19
Rot. Bonds2

About 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane

2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane (PubChem CID 18927784) has the molecular formula C7H8Br6O2 and a molecular weight of 603.56 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane
PubChem CID18927784
Molecular FormulaC7H8Br6O2
Molecular Weight603.56 g/mol
Exact Mass597.56
IUPAC Name2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane
SMILESBrC(Br)(Br)C(OC1CCCO1)C(Br)(Br)Br
InChIInChI=1S/C7H8Br6O2/c8-6(9,10)5(7(11,12)13)15-4-2-1-3-14-4/h4-5H,1-3H2
InChIKeyRDHXQZNJKIANJO-UHFFFAOYSA-N
XLogP5.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolane
CID 169311786
2-(1,4-dibromobutan-2-yloxy)oxane
CID 15067929
2-(2,2,3,3,3-pentabromopropoxy)oxolane
CID 18927726
2-butan-2-yloxyoxane
CID 559028
2-(7-bicyclo[2.2.1]hepta-2,5-dienyloxy)oxane
CID 131843933
2-[(2S)-but-3-en-2-yl]oxyoxane
CID 11019115
2-[(Z,2S)-hex-3-en-2-yl]oxyoxane
CID 58329904
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
2-[(1R)-1-(2-bromophenyl)ethoxy]oxane
CID 59069780
2-(1,4,4-trifluorobut-2-enoxy)oxane
CID 175473604
2-(oxan-2-yloxy)propanoic acid
CID 542280
2-[1-(4-bromophenyl)sulfanylethoxy]oxane
CID 66808615

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane?
The IUPAC name of 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane (CID 18927784) is 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane?
The canonical SMILES for 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane is BrC(Br)(Br)C(OC1CCCO1)C(Br)(Br)Br.
What is the InChIKey of 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane?
The InChIKey is RDHXQZNJKIANJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br6O2/c8-6(9,10)5(7(11,12)13)15-4-2-1-3-14-4/h4-5H,1-3H2.
What are the key properties of 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane?
2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane has a molecular weight of 603.56 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane is sourced from PubChem (CID 18927784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).