2-bromo-3-methoxyoctane

C9H19BrO — CID 134992946

IUPAC2-bromo-3-methoxyoctane
SMILESCCCCCC(OC)C(C)Br
InChIInChI=1S/C9H19BrO/c1-4-5-6-7-9(11-3)8(2)10/h8-9H,4-7H2,1-3H3
InChIKeyMNFNSWWUTVNEJE-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.37
Rot. Bonds6

About 2-bromo-3-methoxyoctane

2-bromo-3-methoxyoctane (PubChem CID 134992946) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-bromo-3-methoxyoctane.

Molecular Properties

Compound Name2-bromo-3-methoxyoctane
PubChem CID134992946
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name2-bromo-3-methoxyoctane
SMILESCCCCCC(OC)C(C)Br
InChIInChI=1S/C9H19BrO/c1-4-5-6-7-9(11-3)8(2)10/h8-9H,4-7H2,1-3H3
InChIKeyMNFNSWWUTVNEJE-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.37
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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Related Compounds

trans-(1R,2R)-1-bromo-2-methoxycyclooctane
CID 12522561
2-Bromooctan-3-ol
CID 12604196
1-Bromo-10-ethoxydecane
CID 16744784
Decyloxybutylbromide
CID 90319712
(5R,6R)-6-bromodecan-5-ol
CID 122366489
(4R)-3-bromo-4-fluoro-7-methoxydecane
CID 139440435
(2S,3R)-2-(bromomethyl)-3-octyloxirane
CID 10966882
cis-4-Bromo-2,6-dipropyltetrahydropyran
CID 13759081
2-Bromo-1-methoxyheptane
CID 62320387
1-Tetrahydrofuryl-3-bromobutane
CID 62550526
1-Bromo-2-methoxyheptane
CID 86009707
(2R)-2-[(1R)-1-bromohexyl]oxolane
CID 101547636

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methoxyoctane?
The IUPAC name of 2-bromo-3-methoxyoctane (CID 134992946) is 2-bromo-3-methoxyoctane.
What is the SMILES notation for 2-bromo-3-methoxyoctane?
The canonical SMILES for 2-bromo-3-methoxyoctane is CCCCCC(OC)C(C)Br.
What is the InChIKey of 2-bromo-3-methoxyoctane?
The InChIKey is MNFNSWWUTVNEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-4-5-6-7-9(11-3)8(2)10/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-bromo-3-methoxyoctane?
2-bromo-3-methoxyoctane has a molecular weight of 223.15 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxyoctane is sourced from PubChem (CID 134992946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).