CID 71601513

C22H36N2O5 — CID 71601513

IUPAC—
SMILESCC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36N2O5/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-28-22(29-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)
InChIKeyQQFAYRREXSCMPV-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.18
Rot. Bonds4

About CID 71601513

CID 71601513 (PubChem CID 71601513) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol.

Molecular Properties

Compound NameCID 71601513
PubChem CID71601513
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name—
SMILESCC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36N2O5/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-28-22(29-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)
InChIKeyQQFAYRREXSCMPV-UHFFFAOYSA-N
XLogP3.18
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
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 71601513?
The IUPAC name of CID 71601513 (CID 71601513) is not available.
What is the SMILES notation for CID 71601513?
The canonical SMILES for CID 71601513 is CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 71601513?
The InChIKey is QQFAYRREXSCMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-28-22(29-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25).
What are the key properties of CID 71601513?
CID 71601513 has a molecular weight of 408.54 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71601513 is sourced from PubChem (CID 71601513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).