CID 90665574

C21H33NO5 — CID 90665574

IUPAC—
SMILESC1CC(NC2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)CCO1
InChIInChI=1S/C21H33NO5/c1-5-20(6-2-18(1)22-19-3-7-23-8-4-19)24-26-21(27-25-20)16-10-14-9-15(12-16)13-17(21)11-14/h14-19,22H,1-13H2
InChIKeyLOCBVYOTLAVUDA-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.46
Rot. Bonds2

About CID 90665574

CID 90665574 (PubChem CID 90665574) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol.

Molecular Properties

Compound NameCID 90665574
PubChem CID90665574
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name—
SMILESC1CC(NC2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)CCO1
InChIInChI=1S/C21H33NO5/c1-5-20(6-2-18(1)22-19-3-7-23-8-4-19)24-26-21(27-25-20)16-10-14-9-15(12-16)13-17(21)11-14/h14-19,22H,1-13H2
InChIKeyLOCBVYOTLAVUDA-UHFFFAOYSA-N
XLogP3.46
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 90665574?
The IUPAC name of CID 90665574 (CID 90665574) is not available.
What is the SMILES notation for CID 90665574?
The canonical SMILES for CID 90665574 is C1CC(NC2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)CCO1.
What is the InChIKey of CID 90665574?
The InChIKey is LOCBVYOTLAVUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-5-20(6-2-18(1)22-19-3-7-23-8-4-19)24-26-21(27-25-20)16-10-14-9-15(12-16)13-17(21)11-14/h14-19,22H,1-13H2.
What are the key properties of CID 90665574?
CID 90665574 has a molecular weight of 379.50 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90665574 is sourced from PubChem (CID 90665574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).