3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane

C11H23BrO2 — CID 19985344

IUPAC3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane
SMILESCOCC(C)(COC)C(Br)C(C)(C)C
InChIInChI=1S/C11H23BrO2/c1-10(2,3)9(12)11(4,7-13-5)8-14-6/h9H,7-8H2,1-6H3
InChIKeyNFALQOXWGWBXKM-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.10
Rot. Bonds5

About 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane

3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane (PubChem CID 19985344) has the molecular formula C11H23BrO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane.

Molecular Properties

Compound Name3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane
PubChem CID19985344
Molecular FormulaC11H23BrO2
Molecular Weight267.21 g/mol
Exact Mass266.09
IUPAC Name3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane
SMILESCOCC(C)(COC)C(Br)C(C)(C)C
InChIInChI=1S/C11H23BrO2/c1-10(2,3)9(12)11(4,7-13-5)8-14-6/h9H,7-8H2,1-6H3
InChIKeyNFALQOXWGWBXKM-UHFFFAOYSA-N
XLogP3.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane?
The IUPAC name of 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane (CID 19985344) is 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane.
What is the SMILES notation for 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane?
The canonical SMILES for 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane is COCC(C)(COC)C(Br)C(C)(C)C.
What is the InChIKey of 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane?
The InChIKey is NFALQOXWGWBXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO2/c1-10(2,3)9(12)11(4,7-13-5)8-14-6/h9H,7-8H2,1-6H3.
What are the key properties of 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane?
3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane has a molecular weight of 267.21 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methoxy-2-(methoxymethyl)-2,4,4-trimethylpentane is sourced from PubChem (CID 19985344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).