CID 24989996

C28H39NO4 — CID 24989996

IUPAC—
SMILESc1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCCC1
InChIInChI=1S/C28H39NO4/c1-2-12-29(11-1)13-14-30-26-5-3-22(4-6-26)23-7-9-27(10-8-23)31-28(33-32-27)24-16-20-15-21(18-24)19-25(28)17-20/h3-6,20-21,23-25H,1-2,7-19H2
InChIKeyYFTLMAIJLQCIOK-UHFFFAOYSA-N
MW453.62 g/mol
LogP5.65
Rot. Bonds5

About CID 24989996

CID 24989996 (PubChem CID 24989996) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol.

Molecular Properties

Compound NameCID 24989996
PubChem CID24989996
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name—
SMILESc1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCCC1
InChIInChI=1S/C28H39NO4/c1-2-12-29(11-1)13-14-30-26-5-3-22(4-6-26)23-7-9-27(10-8-23)31-28(33-32-27)24-16-20-15-21(18-24)19-25(28)17-20/h3-6,20-21,23-25H,1-2,7-19H2
InChIKeyYFTLMAIJLQCIOK-UHFFFAOYSA-N
XLogP5.65
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.65
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 24989996?
The IUPAC name of CID 24989996 (CID 24989996) is not available.
What is the SMILES notation for CID 24989996?
The canonical SMILES for CID 24989996 is c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCCC1.
What is the InChIKey of CID 24989996?
The InChIKey is YFTLMAIJLQCIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4/c1-2-12-29(11-1)13-14-30-26-5-3-22(4-6-26)23-7-9-27(10-8-23)31-28(33-32-27)24-16-20-15-21(18-24)19-25(28)17-20/h3-6,20-21,23-25H,1-2,7-19H2.
What are the key properties of CID 24989996?
CID 24989996 has a molecular weight of 453.62 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24989996 is sourced from PubChem (CID 24989996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).