CID 88797097

C16H32Br2CaO — CID 88797097

IUPAC—
SMILESCCC(Br)CCCCCOCCCCCC(Br)CC.[Ca]
InChIInChI=1S/C16H32Br2O.Ca/c1-3-15(17)11-7-5-9-13-19-14-10-6-8-12-16(18)4-2;/h15-16H,3-14H2,1-2H3;
InChIKeyFPDFCIFIEHDYCE-UHFFFAOYSA-N
MW440.32 g/mol
LogP6.09
Rot. Bonds14

About CID 88797097

CID 88797097 (PubChem CID 88797097) has the molecular formula C16H32Br2CaO and a molecular weight of 440.32 g/mol.

Molecular Properties

Compound NameCID 88797097
PubChem CID88797097
Molecular FormulaC16H32Br2CaO
Molecular Weight440.32 g/mol
Exact Mass438.04
IUPAC Name—
SMILESCCC(Br)CCCCCOCCCCCC(Br)CC.[Ca]
InChIInChI=1S/C16H32Br2O.Ca/c1-3-15(17)11-7-5-9-13-19-14-10-6-8-12-16(18)4-2;/h15-16H,3-14H2,1-2H3;
InChIKeyFPDFCIFIEHDYCE-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 56.09
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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Frequently Asked Questions

What is the IUPAC name of CID 88797097?
The IUPAC name of CID 88797097 (CID 88797097) is not available.
What is the SMILES notation for CID 88797097?
The canonical SMILES for CID 88797097 is CCC(Br)CCCCCOCCCCCC(Br)CC.[Ca].
What is the InChIKey of CID 88797097?
The InChIKey is FPDFCIFIEHDYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32Br2O.Ca/c1-3-15(17)11-7-5-9-13-19-14-10-6-8-12-16(18)4-2;/h15-16H,3-14H2,1-2H3;.
What are the key properties of CID 88797097?
CID 88797097 has a molecular weight of 440.32 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88797097 is sourced from PubChem (CID 88797097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).