1-bromo-2-ethoxy-3-methylhexane

C9H19BrO — CID 131861603

IUPAC1-bromo-2-ethoxy-3-methylhexane
SMILESCCCC(C)C(CBr)OCC
InChIInChI=1S/C9H19BrO/c1-4-6-8(3)9(7-10)11-5-2/h8-9H,4-7H2,1-3H3
InChIKeyVFRRAMFDXSCNBW-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.22
Rot. Bonds6

About 1-bromo-2-ethoxy-3-methylhexane

1-bromo-2-ethoxy-3-methylhexane (PubChem CID 131861603) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-bromo-2-ethoxy-3-methylhexane.

Molecular Properties

Compound Name1-bromo-2-ethoxy-3-methylhexane
PubChem CID131861603
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name1-bromo-2-ethoxy-3-methylhexane
SMILESCCCC(C)C(CBr)OCC
InChIInChI=1S/C9H19BrO/c1-4-6-8(3)9(7-10)11-5-2/h8-9H,4-7H2,1-3H3
InChIKeyVFRRAMFDXSCNBW-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-3-methylhexyl) hydrogen carbonate
CID 90300495
4-ethoxy-2-methylheptan-3-amine
CID 116717495
(3R)-3,4-dimethylheptane
CID 59819300
(3S)-3-ethoxy-2-methylheptane
CID 3086090
1,1-diethoxyethane
CID 7765
2-ethoxy-N-ethyl-4-methylheptan-3-amine
CID 107896506
1-ethoxy-1-[1-(1-ethoxyethoxymethoxy)ethoxymethoxy]ethane
CID 161169297
(4S)-3-ethoxyheptan-4-amine
CID 104932381
4-ethoxy-5-methyloctan-3-one
CID 83225739
1,1-diethoxy-N-ethyl-3-methylhexan-2-amine
CID 107896716
1,1-diethoxyethane;stannane
CID 87529398
1,1-diethoxyethane;sulfane
CID 87563963

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethoxy-3-methylhexane?
The IUPAC name of 1-bromo-2-ethoxy-3-methylhexane (CID 131861603) is 1-bromo-2-ethoxy-3-methylhexane.
What is the SMILES notation for 1-bromo-2-ethoxy-3-methylhexane?
The canonical SMILES for 1-bromo-2-ethoxy-3-methylhexane is CCCC(C)C(CBr)OCC.
What is the InChIKey of 1-bromo-2-ethoxy-3-methylhexane?
The InChIKey is VFRRAMFDXSCNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-4-6-8(3)9(7-10)11-5-2/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-bromo-2-ethoxy-3-methylhexane?
1-bromo-2-ethoxy-3-methylhexane has a molecular weight of 223.15 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethoxy-3-methylhexane is sourced from PubChem (CID 131861603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).