CID 24986671

C28H39NO5 — CID 24986671

IUPAC—
SMILESc1cc(OCCN2CCOCC2)cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C28H39NO5/c1-2-23(19-26(3-1)31-13-10-29-8-11-30-12-9-29)22-4-6-27(7-5-22)32-28(34-33-27)24-15-20-14-21(17-24)18-25(28)16-20/h1-3,19-22,24-25H,4-18H2
InChIKeyMYOSJEIHYVOELP-UHFFFAOYSA-N
MW469.62 g/mol
LogP4.88
Rot. Bonds5

About CID 24986671

CID 24986671 (PubChem CID 24986671) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol.

Molecular Properties

Compound NameCID 24986671
PubChem CID24986671
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Name—
SMILESc1cc(OCCN2CCOCC2)cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C28H39NO5/c1-2-23(19-26(3-1)31-13-10-29-8-11-30-12-9-29)22-4-6-27(7-5-22)32-28(34-33-27)24-15-20-14-21(17-24)18-25(28)16-20/h1-3,19-22,24-25H,4-18H2
InChIKeyMYOSJEIHYVOELP-UHFFFAOYSA-N
XLogP4.88
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.88
H-Bond Donors ≤ 50
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 24986671?
The IUPAC name of CID 24986671 (CID 24986671) is not available.
What is the SMILES notation for CID 24986671?
The canonical SMILES for CID 24986671 is c1cc(OCCN2CCOCC2)cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of CID 24986671?
The InChIKey is MYOSJEIHYVOELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5/c1-2-23(19-26(3-1)31-13-10-29-8-11-30-12-9-29)22-4-6-27(7-5-22)32-28(34-33-27)24-15-20-14-21(17-24)18-25(28)16-20/h1-3,19-22,24-25H,4-18H2.
What are the key properties of CID 24986671?
CID 24986671 has a molecular weight of 469.62 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24986671 is sourced from PubChem (CID 24986671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).