(2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane

C11H23BrO — CID 130305966

IUPAC(2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane
SMILESCO[C@H](C)[C@H](C)CCC(C)[C@H](C)Br
InChIInChI=1S/C11H23BrO/c1-8(10(3)12)6-7-9(2)11(4)13-5/h8-11H,6-7H2,1-5H3/t8?,9-,10+,11-/m1/s1
InChIKeyOUHZPNAYYIGWLG-HUAZRZQGSA-N
MW251.21 g/mol
LogP3.86
Rot. Bonds6

About (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane

(2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane (PubChem CID 130305966) has the molecular formula C11H23BrO and a molecular weight of 251.21 g/mol. Its IUPAC name is (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane.

Molecular Properties

Compound Name(2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane
PubChem CID130305966
Molecular FormulaC11H23BrO
Molecular Weight251.21 g/mol
Exact Mass250.09
IUPAC Name(2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane
SMILESCO[C@H](C)[C@H](C)CCC(C)[C@H](C)Br
InChIInChI=1S/C11H23BrO/c1-8(10(3)12)6-7-9(2)11(4)13-5/h8-11H,6-7H2,1-5H3/t8?,9-,10+,11-/m1/s1
InChIKeyOUHZPNAYYIGWLG-HUAZRZQGSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.86
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 (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane?
The IUPAC name of (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane (CID 130305966) is (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane.
What is the SMILES notation for (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane?
The canonical SMILES for (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane is CO[C@H](C)[C@H](C)CCC(C)[C@H](C)Br.
What is the InChIKey of (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane?
The InChIKey is OUHZPNAYYIGWLG-HUAZRZQGSA-N. The full InChI is InChI=1S/C11H23BrO/c1-8(10(3)12)6-7-9(2)11(4)13-5/h8-11H,6-7H2,1-5H3/t8?,9-,10+,11-/m1/s1.
What are the key properties of (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane?
(2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane has a molecular weight of 251.21 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-2-bromo-7-methoxy-3,6-dimethyloctane is sourced from PubChem (CID 130305966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).