5-bromo-1-propan-2-yloxyheptane

C10H21BrO — CID 64506959

IUPAC5-bromo-1-propan-2-yloxyheptane
SMILESCCC(Br)CCCCOC(C)C
InChIInChI=1S/C10H21BrO/c1-4-10(11)7-5-6-8-12-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyNSYWDZGKIACIHQ-UHFFFAOYSA-N
MW237.18 g/mol
LogP3.76
Rot. Bonds7

About 5-bromo-1-propan-2-yloxyheptane

5-bromo-1-propan-2-yloxyheptane (PubChem CID 64506959) has the molecular formula C10H21BrO and a molecular weight of 237.18 g/mol. Its IUPAC name is 5-bromo-1-propan-2-yloxyheptane.

Molecular Properties

Compound Name5-bromo-1-propan-2-yloxyheptane
PubChem CID64506959
Molecular FormulaC10H21BrO
Molecular Weight237.18 g/mol
Exact Mass236.08
IUPAC Name5-bromo-1-propan-2-yloxyheptane
SMILESCCC(Br)CCCCOC(C)C
InChIInChI=1S/C10H21BrO/c1-4-10(11)7-5-6-8-12-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyNSYWDZGKIACIHQ-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 53.76
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 5-bromo-1-propan-2-yloxyheptane?
The IUPAC name of 5-bromo-1-propan-2-yloxyheptane (CID 64506959) is 5-bromo-1-propan-2-yloxyheptane.
What is the SMILES notation for 5-bromo-1-propan-2-yloxyheptane?
The canonical SMILES for 5-bromo-1-propan-2-yloxyheptane is CCC(Br)CCCCOC(C)C.
What is the InChIKey of 5-bromo-1-propan-2-yloxyheptane?
The InChIKey is NSYWDZGKIACIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO/c1-4-10(11)7-5-6-8-12-9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 5-bromo-1-propan-2-yloxyheptane?
5-bromo-1-propan-2-yloxyheptane has a molecular weight of 237.18 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-yloxyheptane is sourced from PubChem (CID 64506959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).