1-(4-bromobutoxy)decane

C14H29BrO — CID 90319712

IUPAC1-(4-bromobutoxy)decane
SMILESCCCCCCCCCCOCCCCBr
InChIInChI=1S/C14H29BrO/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15/h2-14H2,1H3
InChIKeyCOYYRFJJFLMXFZ-UHFFFAOYSA-N
MW293.29 g/mol
LogP5.32
Rot. Bonds13

About 1-(4-bromobutoxy)decane

1-(4-bromobutoxy)decane (PubChem CID 90319712) has the molecular formula C14H29BrO and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-(4-bromobutoxy)decane.

Molecular Properties

Compound Name1-(4-bromobutoxy)decane
PubChem CID90319712
Molecular FormulaC14H29BrO
Molecular Weight293.29 g/mol
Exact Mass292.14
IUPAC Name1-(4-bromobutoxy)decane
SMILESCCCCCCCCCCOCCCCBr
InChIInChI=1S/C14H29BrO/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15/h2-14H2,1H3
InChIKeyCOYYRFJJFLMXFZ-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.29
LogP ≤ 55.32
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)decane?
The IUPAC name of 1-(4-bromobutoxy)decane (CID 90319712) is 1-(4-bromobutoxy)decane.
What is the SMILES notation for 1-(4-bromobutoxy)decane?
The canonical SMILES for 1-(4-bromobutoxy)decane is CCCCCCCCCCOCCCCBr.
What is the InChIKey of 1-(4-bromobutoxy)decane?
The InChIKey is COYYRFJJFLMXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29BrO/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15/h2-14H2,1H3.
What are the key properties of 1-(4-bromobutoxy)decane?
1-(4-bromobutoxy)decane has a molecular weight of 293.29 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)decane is sourced from PubChem (CID 90319712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).