2-(7-bromo-2,2-dimethylheptyl)oxane

C14H27BrO — CID 66616986

IUPAC2-(7-bromo-2,2-dimethylheptyl)oxane
SMILESCC(C)(CCCCCBr)CC1CCCCO1
InChIInChI=1S/C14H27BrO/c1-14(2,9-5-3-6-10-15)12-13-8-4-7-11-16-13/h13H,3-12H2,1-2H3
InChIKeyYXXWBULXTWRSCM-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.93
Rot. Bonds7

About 2-(7-bromo-2,2-dimethylheptyl)oxane

2-(7-bromo-2,2-dimethylheptyl)oxane (PubChem CID 66616986) has the molecular formula C14H27BrO and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(7-bromo-2,2-dimethylheptyl)oxane.

Molecular Properties

Compound Name2-(7-bromo-2,2-dimethylheptyl)oxane
PubChem CID66616986
Molecular FormulaC14H27BrO
Molecular Weight291.27 g/mol
Exact Mass290.12
IUPAC Name2-(7-bromo-2,2-dimethylheptyl)oxane
SMILESCC(C)(CCCCCBr)CC1CCCCO1
InChIInChI=1S/C14H27BrO/c1-14(2,9-5-3-6-10-15)12-13-8-4-7-11-16-13/h13H,3-12H2,1-2H3
InChIKeyYXXWBULXTWRSCM-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2,2-dimethylheptyl)oxane?
The IUPAC name of 2-(7-bromo-2,2-dimethylheptyl)oxane (CID 66616986) is 2-(7-bromo-2,2-dimethylheptyl)oxane.
What is the SMILES notation for 2-(7-bromo-2,2-dimethylheptyl)oxane?
The canonical SMILES for 2-(7-bromo-2,2-dimethylheptyl)oxane is CC(C)(CCCCCBr)CC1CCCCO1.
What is the InChIKey of 2-(7-bromo-2,2-dimethylheptyl)oxane?
The InChIKey is YXXWBULXTWRSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO/c1-14(2,9-5-3-6-10-15)12-13-8-4-7-11-16-13/h13H,3-12H2,1-2H3.
What are the key properties of 2-(7-bromo-2,2-dimethylheptyl)oxane?
2-(7-bromo-2,2-dimethylheptyl)oxane has a molecular weight of 291.27 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2,2-dimethylheptyl)oxane is sourced from PubChem (CID 66616986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).