CID 98126640

C12H16Br2O4 — CID 98126640

IUPAC—
SMILESBr[C@H]1C[C@H]2[C@H](C[C@H](Br)C23OCCO3)C12OCCO2
InChIInChI=1S/C12H16Br2O4/c13-9-6-8-7(11(9)15-1-2-16-11)5-10(14)12(8)17-3-4-18-12/h7-10H,1-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyKTSSPGNMSGIYQK-XKNYDFJKSA-N
MW384.06 g/mol
LogP2.04
Rot. Bonds

About CID 98126640

CID 98126640 (PubChem CID 98126640) has the molecular formula C12H16Br2O4 and a molecular weight of 384.06 g/mol.

Molecular Properties

Compound NameCID 98126640
PubChem CID98126640
Molecular FormulaC12H16Br2O4
Molecular Weight384.06 g/mol
Exact Mass381.94
IUPAC Name—
SMILESBr[C@H]1C[C@H]2[C@H](C[C@H](Br)C23OCCO3)C12OCCO2
InChIInChI=1S/C12H16Br2O4/c13-9-6-8-7(11(9)15-1-2-16-11)5-10(14)12(8)17-3-4-18-12/h7-10H,1-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyKTSSPGNMSGIYQK-XKNYDFJKSA-N
XLogP2.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.06
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 CID 98126640?
The IUPAC name of CID 98126640 (CID 98126640) is not available.
What is the SMILES notation for CID 98126640?
The canonical SMILES for CID 98126640 is Br[C@H]1C[C@H]2[C@H](C[C@H](Br)C23OCCO3)C12OCCO2.
What is the InChIKey of CID 98126640?
The InChIKey is KTSSPGNMSGIYQK-XKNYDFJKSA-N. The full InChI is InChI=1S/C12H16Br2O4/c13-9-6-8-7(11(9)15-1-2-16-11)5-10(14)12(8)17-3-4-18-12/h7-10H,1-6H2/t7-,8-,9-,10-/m0/s1.
What are the key properties of CID 98126640?
CID 98126640 has a molecular weight of 384.06 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98126640 is sourced from PubChem (CID 98126640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).