1-(4-bromobutoxy)-2,4,4-trimethylpentane

C12H25BrO — CID 139648573

IUPAC1-(4-bromobutoxy)-2,4,4-trimethylpentane
SMILESCC(COCCCCBr)CC(C)(C)C
InChIInChI=1S/C12H25BrO/c1-11(9-12(2,3)4)10-14-8-6-5-7-13/h11H,5-10H2,1-4H3
InChIKeyFTCMVFNZIIABTG-UHFFFAOYSA-N
MW265.23 g/mol
LogP4.25
Rot. Bonds7

About 1-(4-bromobutoxy)-2,4,4-trimethylpentane

1-(4-bromobutoxy)-2,4,4-trimethylpentane (PubChem CID 139648573) has the molecular formula C12H25BrO and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-2,4,4-trimethylpentane.

Molecular Properties

Compound Name1-(4-bromobutoxy)-2,4,4-trimethylpentane
PubChem CID139648573
Molecular FormulaC12H25BrO
Molecular Weight265.23 g/mol
Exact Mass264.11
IUPAC Name1-(4-bromobutoxy)-2,4,4-trimethylpentane
SMILESCC(COCCCCBr)CC(C)(C)C
InChIInChI=1S/C12H25BrO/c1-11(9-12(2,3)4)10-14-8-6-5-7-13/h11H,5-10H2,1-4H3
InChIKeyFTCMVFNZIIABTG-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 54.25
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-(4-bromobutoxy)-2,4,4-trimethylpentane?
The IUPAC name of 1-(4-bromobutoxy)-2,4,4-trimethylpentane (CID 139648573) is 1-(4-bromobutoxy)-2,4,4-trimethylpentane.
What is the SMILES notation for 1-(4-bromobutoxy)-2,4,4-trimethylpentane?
The canonical SMILES for 1-(4-bromobutoxy)-2,4,4-trimethylpentane is CC(COCCCCBr)CC(C)(C)C.
What is the InChIKey of 1-(4-bromobutoxy)-2,4,4-trimethylpentane?
The InChIKey is FTCMVFNZIIABTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO/c1-11(9-12(2,3)4)10-14-8-6-5-7-13/h11H,5-10H2,1-4H3.
What are the key properties of 1-(4-bromobutoxy)-2,4,4-trimethylpentane?
1-(4-bromobutoxy)-2,4,4-trimethylpentane has a molecular weight of 265.23 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-2,4,4-trimethylpentane is sourced from PubChem (CID 139648573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).