(3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane

C9H19BrO — CID 15737658

IUPAC(3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane
SMILESCO[C@H](C(C)C)[C@H](Br)C(C)C
InChIInChI=1S/C9H19BrO/c1-6(2)8(10)9(11-5)7(3)4/h6-9H,1-5H3/t8-,9-/m1/s1
InChIKeyXQUJJBDVVVOTDQ-RKDXNWHRSA-N
MW223.15 g/mol
LogP3.08
Rot. Bonds4

About (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane

(3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane (PubChem CID 15737658) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane.

Molecular Properties

Compound Name(3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane
PubChem CID15737658
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name(3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane
SMILESCO[C@H](C(C)C)[C@H](Br)C(C)C
InChIInChI=1S/C9H19BrO/c1-6(2)8(10)9(11-5)7(3)4/h6-9H,1-5H3/t8-,9-/m1/s1
InChIKeyXQUJJBDVVVOTDQ-RKDXNWHRSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane?
The IUPAC name of (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane (CID 15737658) is (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane.
What is the SMILES notation for (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane?
The canonical SMILES for (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane is CO[C@H](C(C)C)[C@H](Br)C(C)C.
What is the InChIKey of (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane?
The InChIKey is XQUJJBDVVVOTDQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H19BrO/c1-6(2)8(10)9(11-5)7(3)4/h6-9H,1-5H3/t8-,9-/m1/s1.
What are the key properties of (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane?
(3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane has a molecular weight of 223.15 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-bromo-4-methoxy-2,5-dimethylhexane is sourced from PubChem (CID 15737658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).