2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane

C14H26Br2O5 — CID 102587971

IUPAC2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane
SMILESCC1(CBr)COCCOCCOCC(C)(CBr)OCCO1
InChIInChI=1S/C14H26Br2O5/c1-13(9-15)11-18-5-3-17-4-6-19-12-14(2,10-16)21-8-7-20-13/h3-12H2,1-2H3
InChIKeyOQAORIBZKYMZTN-UHFFFAOYSA-N
MW434.17 g/mol
LogP2.39
Rot. Bonds2

About 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane

2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane (PubChem CID 102587971) has the molecular formula C14H26Br2O5 and a molecular weight of 434.17 g/mol. Its IUPAC name is 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane.

Molecular Properties

Compound Name2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane
PubChem CID102587971
Molecular FormulaC14H26Br2O5
Molecular Weight434.17 g/mol
Exact Mass432.01
IUPAC Name2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane
SMILESCC1(CBr)COCCOCCOCC(C)(CBr)OCCO1
InChIInChI=1S/C14H26Br2O5/c1-13(9-15)11-18-5-3-17-4-6-19-12-14(2,10-16)21-8-7-20-13/h3-12H2,1-2H3
InChIKeyOQAORIBZKYMZTN-UHFFFAOYSA-N
XLogP2.39
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.17
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane?
The IUPAC name of 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane (CID 102587971) is 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane.
What is the SMILES notation for 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane?
The canonical SMILES for 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane is CC1(CBr)COCCOCCOCC(C)(CBr)OCCO1.
What is the InChIKey of 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane?
The InChIKey is OQAORIBZKYMZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26Br2O5/c1-13(9-15)11-18-5-3-17-4-6-19-12-14(2,10-16)21-8-7-20-13/h3-12H2,1-2H3.
What are the key properties of 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane?
2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane has a molecular weight of 434.17 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane is sourced from PubChem (CID 102587971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).