1-bromo-1-butoxy-3,7-dimethyloctane

C14H29BrO — CID 23454311

IUPAC1-bromo-1-butoxy-3,7-dimethyloctane
SMILESCCCCOC(Br)CC(C)CCCC(C)C
InChIInChI=1S/C14H29BrO/c1-5-6-10-16-14(15)11-13(4)9-7-8-12(2)3/h12-14H,5-11H2,1-4H3
InChIKeyYNUXGIGONOEBRT-UHFFFAOYSA-N
MW293.29 g/mol
LogP5.38
Rot. Bonds10

About 1-bromo-1-butoxy-3,7-dimethyloctane

1-bromo-1-butoxy-3,7-dimethyloctane (PubChem CID 23454311) has the molecular formula C14H29BrO and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-bromo-1-butoxy-3,7-dimethyloctane.

Molecular Properties

Compound Name1-bromo-1-butoxy-3,7-dimethyloctane
PubChem CID23454311
Molecular FormulaC14H29BrO
Molecular Weight293.29 g/mol
Exact Mass292.14
IUPAC Name1-bromo-1-butoxy-3,7-dimethyloctane
SMILESCCCCOC(Br)CC(C)CCCC(C)C
InChIInChI=1S/C14H29BrO/c1-5-6-10-16-14(15)11-13(4)9-7-8-12(2)3/h12-14H,5-11H2,1-4H3
InChIKeyYNUXGIGONOEBRT-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.29
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-butoxy-3,7-dimethyloctane?
The IUPAC name of 1-bromo-1-butoxy-3,7-dimethyloctane (CID 23454311) is 1-bromo-1-butoxy-3,7-dimethyloctane.
What is the SMILES notation for 1-bromo-1-butoxy-3,7-dimethyloctane?
The canonical SMILES for 1-bromo-1-butoxy-3,7-dimethyloctane is CCCCOC(Br)CC(C)CCCC(C)C.
What is the InChIKey of 1-bromo-1-butoxy-3,7-dimethyloctane?
The InChIKey is YNUXGIGONOEBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29BrO/c1-5-6-10-16-14(15)11-13(4)9-7-8-12(2)3/h12-14H,5-11H2,1-4H3.
What are the key properties of 1-bromo-1-butoxy-3,7-dimethyloctane?
1-bromo-1-butoxy-3,7-dimethyloctane has a molecular weight of 293.29 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-butoxy-3,7-dimethyloctane is sourced from PubChem (CID 23454311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).