CID 21057450

C29H52O9Si — CID 21057450

IUPAC—
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(CC)C(=O)O[Si]C(C)C)C(=O)OCCOCC)C(=O)OC
InChIInChI=1S/C29H52O9Si/c1-11-14-15-36-24(31)27(6,7)19-29(9,25(32)34-10)20-28(8,26(33)37-17-16-35-13-3)18-22(12-2)23(30)38-39-21(4)5/h21-22H,11-20H2,1-10H3
InChIKeyLNOZYEPSGOGABU-UHFFFAOYSA-N
MW572.81 g/mol
LogP5.31
Rot. Bonds20

About CID 21057450

CID 21057450 (PubChem CID 21057450) has the molecular formula C29H52O9Si and a molecular weight of 572.81 g/mol.

Molecular Properties

Compound NameCID 21057450
PubChem CID21057450
Molecular FormulaC29H52O9Si
Molecular Weight572.81 g/mol
Exact Mass572.34
IUPAC Name—
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(CC)C(=O)O[Si]C(C)C)C(=O)OCCOCC)C(=O)OC
InChIInChI=1S/C29H52O9Si/c1-11-14-15-36-24(31)27(6,7)19-29(9,25(32)34-10)20-28(8,26(33)37-17-16-35-13-3)18-22(12-2)23(30)38-39-21(4)5/h21-22H,11-20H2,1-10H3
InChIKeyLNOZYEPSGOGABU-UHFFFAOYSA-N
XLogP5.31
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.81
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 21057450 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 21057450?
The IUPAC name of CID 21057450 (CID 21057450) is not available.
What is the SMILES notation for CID 21057450?
The canonical SMILES for CID 21057450 is CCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(CC)C(=O)O[Si]C(C)C)C(=O)OCCOCC)C(=O)OC.
What is the InChIKey of CID 21057450?
The InChIKey is LNOZYEPSGOGABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O9Si/c1-11-14-15-36-24(31)27(6,7)19-29(9,25(32)34-10)20-28(8,26(33)37-17-16-35-13-3)18-22(12-2)23(30)38-39-21(4)5/h21-22H,11-20H2,1-10H3.
What are the key properties of CID 21057450?
CID 21057450 has a molecular weight of 572.81 g/mol, XLogP of 5.31, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21057450 is sourced from PubChem (CID 21057450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).