1-[4-(4-bromobutoxy)butoxy]-3-methylbutane

C13H27BrO2 — CID 21434044

IUPAC1-[4-(4-bromobutoxy)butoxy]-3-methylbutane
SMILESCC(C)CCOCCCCOCCCCBr
InChIInChI=1S/C13H27BrO2/c1-13(2)7-12-16-11-6-5-10-15-9-4-3-8-14/h13H,3-12H2,1-2H3
InChIKeyYHKLVIQKLHYZAC-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.02
Rot. Bonds12

About 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane

1-[4-(4-bromobutoxy)butoxy]-3-methylbutane (PubChem CID 21434044) has the molecular formula C13H27BrO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane.

Molecular Properties

Compound Name1-[4-(4-bromobutoxy)butoxy]-3-methylbutane
PubChem CID21434044
Molecular FormulaC13H27BrO2
Molecular Weight295.26 g/mol
Exact Mass294.12
IUPAC Name1-[4-(4-bromobutoxy)butoxy]-3-methylbutane
SMILESCC(C)CCOCCCCOCCCCBr
InChIInChI=1S/C13H27BrO2/c1-13(2)7-12-16-11-6-5-10-15-9-4-3-8-14/h13H,3-12H2,1-2H3
InChIKeyYHKLVIQKLHYZAC-UHFFFAOYSA-N
XLogP4.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

CID 19797590
CID 19797590
CID 21434065
CID 21434065
CID 21434066
CID 21434066
CID 23454306
CID 23454306
CID 43135435
CID 43135435
CID 43165189
CID 43165189
CID 57220357
CID 57220357
CID 64994690
CID 64994690
CID 79453180
CID 79453180
CID 80392259
CID 80392259
CID 86068453
CID 86068453
CID 86068455
CID 86068455

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane?
The IUPAC name of 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane (CID 21434044) is 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane.
What is the SMILES notation for 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane?
The canonical SMILES for 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane is CC(C)CCOCCCCOCCCCBr.
What is the InChIKey of 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane?
The InChIKey is YHKLVIQKLHYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO2/c1-13(2)7-12-16-11-6-5-10-15-9-4-3-8-14/h13H,3-12H2,1-2H3.
What are the key properties of 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane?
1-[4-(4-bromobutoxy)butoxy]-3-methylbutane has a molecular weight of 295.26 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobutoxy)butoxy]-3-methylbutane is sourced from PubChem (CID 21434044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).