4-bromo-3-heptyloxane

C12H23BrO — CID 106471599

IUPAC4-bromo-3-heptyloxane
SMILESCCCCCCCC1COCCC1Br
InChIInChI=1S/C12H23BrO/c1-2-3-4-5-6-7-11-10-14-9-8-12(11)13/h11-12H,2-10H2,1H3
InChIKeyUMRAKLJOPFCSHV-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.15
Rot. Bonds6

About 4-bromo-3-heptyloxane

4-bromo-3-heptyloxane (PubChem CID 106471599) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 4-bromo-3-heptyloxane.

Molecular Properties

Compound Name4-bromo-3-heptyloxane
PubChem CID106471599
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name4-bromo-3-heptyloxane
SMILESCCCCCCCC1COCCC1Br
InChIInChI=1S/C12H23BrO/c1-2-3-4-5-6-7-11-10-14-9-8-12(11)13/h11-12H,2-10H2,1H3
InChIKeyUMRAKLJOPFCSHV-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.15
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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Related Compounds

1-bromo-2-dodecylcycloheptane
CID 63471441
3-hexyl-N-propyloxan-4-amine
CID 106469429
1-bromo-2-dodecyl-4-methylcyclohexane
CID 63472034
4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane
CID 106471736
3-octyloxane
CID 69236112
3-(2-butoxyethyl)-4-chlorooxane
CID 106471474
4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane
CID 106471718
1-bromo-4-ethyl-2-pentylcyclohexane
CID 63472989
1-heptyl-2-pentylcyclopentane
CID 102061725
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]oxan-4-amine
CID 106469054

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-heptyloxane?
The IUPAC name of 4-bromo-3-heptyloxane (CID 106471599) is 4-bromo-3-heptyloxane.
What is the SMILES notation for 4-bromo-3-heptyloxane?
The canonical SMILES for 4-bromo-3-heptyloxane is CCCCCCCC1COCCC1Br.
What is the InChIKey of 4-bromo-3-heptyloxane?
The InChIKey is UMRAKLJOPFCSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-2-3-4-5-6-7-11-10-14-9-8-12(11)13/h11-12H,2-10H2,1H3.
What are the key properties of 4-bromo-3-heptyloxane?
4-bromo-3-heptyloxane has a molecular weight of 263.22 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-heptyloxane is sourced from PubChem (CID 106471599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).