CID 90665572

C20H31NO4 — CID 90665572

IUPAC—
SMILESC1CCN(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C20H31NO4/c1-2-8-21(7-1)18-3-5-19(6-4-18)22-24-20(25-23-19)16-10-14-9-15(12-16)13-17(20)11-14/h14-18H,1-13H2
InChIKeyICLNSTPXPOETCU-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.78
Rot. Bonds1

About CID 90665572

CID 90665572 (PubChem CID 90665572) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol.

Molecular Properties

Compound NameCID 90665572
PubChem CID90665572
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name—
SMILESC1CCN(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C20H31NO4/c1-2-8-21(7-1)18-3-5-19(6-4-18)22-24-20(25-23-19)16-10-14-9-15(12-16)13-17(20)11-14/h14-18H,1-13H2
InChIKeyICLNSTPXPOETCU-UHFFFAOYSA-N
XLogP3.78
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 90665572?
The IUPAC name of CID 90665572 (CID 90665572) is not available.
What is the SMILES notation for CID 90665572?
The canonical SMILES for CID 90665572 is C1CCN(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of CID 90665572?
The InChIKey is ICLNSTPXPOETCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-2-8-21(7-1)18-3-5-19(6-4-18)22-24-20(25-23-19)16-10-14-9-15(12-16)13-17(20)11-14/h14-18H,1-13H2.
What are the key properties of CID 90665572?
CID 90665572 has a molecular weight of 349.47 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90665572 is sourced from PubChem (CID 90665572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).