CID 11174852

C21H28O3 — CID 11174852

IUPAC—
SMILESc1ccc(C2CCC3(CC2)OOC2(O3)C3CCCC2CCC3)cc1
InChIInChI=1S/C21H28O3/c1-2-6-16(7-3-1)17-12-14-20(15-13-17)22-21(24-23-20)18-8-4-9-19(21)11-5-10-18/h1-3,6-7,17-19H,4-5,8-15H2
InChIKeyYIHYFRVAPKERIF-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.32
Rot. Bonds1

About CID 11174852

CID 11174852 (PubChem CID 11174852) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol.

Molecular Properties

Compound NameCID 11174852
PubChem CID11174852
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name—
SMILESc1ccc(C2CCC3(CC2)OOC2(O3)C3CCCC2CCC3)cc1
InChIInChI=1S/C21H28O3/c1-2-6-16(7-3-1)17-12-14-20(15-13-17)22-21(24-23-20)18-8-4-9-19(21)11-5-10-18/h1-3,6-7,17-19H,4-5,8-15H2
InChIKeyYIHYFRVAPKERIF-UHFFFAOYSA-N
XLogP5.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11174852?
The IUPAC name of CID 11174852 (CID 11174852) is not available.
What is the SMILES notation for CID 11174852?
The canonical SMILES for CID 11174852 is c1ccc(C2CCC3(CC2)OOC2(O3)C3CCCC2CCC3)cc1.
What is the InChIKey of CID 11174852?
The InChIKey is YIHYFRVAPKERIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-2-6-16(7-3-1)17-12-14-20(15-13-17)22-21(24-23-20)18-8-4-9-19(21)11-5-10-18/h1-3,6-7,17-19H,4-5,8-15H2.
What are the key properties of CID 11174852?
CID 11174852 has a molecular weight of 328.45 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11174852 is sourced from PubChem (CID 11174852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).