CID 98378717

C14H15BrO5 — CID 98378717

IUPAC—
SMILESO=C1[C@H]2[C@@H]3[C@H]([C@H]4C[C@@H]2[C@@]3(Br)C42OCCO2)C12OCCO2
InChIInChI=1S/C14H15BrO5/c15-12-6-5-7(14(12)19-3-4-20-14)9-10(12)8(6)11(16)13(9)17-1-2-18-13/h6-10H,1-5H2/t6-,7+,8+,9-,10+,12-/m0/s1
InChIKeyGZKDZQTYUGZBIZ-BZKDFATFSA-N
MW343.17 g/mol
LogP0.70
Rot. Bonds

About CID 98378717

CID 98378717 (PubChem CID 98378717) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol.

Molecular Properties

Compound NameCID 98378717
PubChem CID98378717
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Name—
SMILESO=C1[C@H]2[C@@H]3[C@H]([C@H]4C[C@@H]2[C@@]3(Br)C42OCCO2)C12OCCO2
InChIInChI=1S/C14H15BrO5/c15-12-6-5-7(14(12)19-3-4-20-14)9-10(12)8(6)11(16)13(9)17-1-2-18-13/h6-10H,1-5H2/t6-,7+,8+,9-,10+,12-/m0/s1
InChIKeyGZKDZQTYUGZBIZ-BZKDFATFSA-N
XLogP0.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 50.70
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 CID 98378717?
The IUPAC name of CID 98378717 (CID 98378717) is not available.
What is the SMILES notation for CID 98378717?
The canonical SMILES for CID 98378717 is O=C1[C@H]2[C@@H]3[C@H]([C@H]4C[C@@H]2[C@@]3(Br)C42OCCO2)C12OCCO2.
What is the InChIKey of CID 98378717?
The InChIKey is GZKDZQTYUGZBIZ-BZKDFATFSA-N. The full InChI is InChI=1S/C14H15BrO5/c15-12-6-5-7(14(12)19-3-4-20-14)9-10(12)8(6)11(16)13(9)17-1-2-18-13/h6-10H,1-5H2/t6-,7+,8+,9-,10+,12-/m0/s1.
What are the key properties of CID 98378717?
CID 98378717 has a molecular weight of 343.17 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98378717 is sourced from PubChem (CID 98378717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).