CID 129431522

C14H15BrO4 — CID 129431522

IUPAC—
SMILESBr[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]3[C@H]1[C@@H]([C@H]4C21OCCO1)C51OCCO1
InChIInChI=1S/C14H15BrO4/c15-12-7-5-8-6(7)10(14(12)18-3-4-19-14)11(9(5)12)13(8)16-1-2-17-13/h5-11H,1-4H2/t5-,6+,7-,8+,9-,10-,11-,12-/m0/s1
InChIKeyINNKCRVAOQYOJR-ITUDHANMSA-N
MW327.17 g/mol
LogP0.99
Rot. Bonds

About CID 129431522

CID 129431522 (PubChem CID 129431522) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol.

Molecular Properties

Compound NameCID 129431522
PubChem CID129431522
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name—
SMILESBr[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]3[C@H]1[C@@H]([C@H]4C21OCCO1)C51OCCO1
InChIInChI=1S/C14H15BrO4/c15-12-7-5-8-6(7)10(14(12)18-3-4-19-14)11(9(5)12)13(8)16-1-2-17-13/h5-11H,1-4H2/t5-,6+,7-,8+,9-,10-,11-,12-/m0/s1
InChIKeyINNKCRVAOQYOJR-ITUDHANMSA-N
XLogP0.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 50.99
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 129431522?
The IUPAC name of CID 129431522 (CID 129431522) is not available.
What is the SMILES notation for CID 129431522?
The canonical SMILES for CID 129431522 is Br[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]3[C@H]1[C@@H]([C@H]4C21OCCO1)C51OCCO1.
What is the InChIKey of CID 129431522?
The InChIKey is INNKCRVAOQYOJR-ITUDHANMSA-N. The full InChI is InChI=1S/C14H15BrO4/c15-12-7-5-8-6(7)10(14(12)18-3-4-19-14)11(9(5)12)13(8)16-1-2-17-13/h5-11H,1-4H2/t5-,6+,7-,8+,9-,10-,11-,12-/m0/s1.
What are the key properties of CID 129431522?
CID 129431522 has a molecular weight of 327.17 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129431522 is sourced from PubChem (CID 129431522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).