CID 21118778

C21H30O5Pb — CID 21118778

IUPAC—
SMILESCC(C)=CCC1=C(O)C(CC(=O)C(C)C)=C(O)[C@@](O)(CC=C(C)C)C1=O.[Pb]
InChIInChI=1S/C21H30O5.Pb/c1-12(2)7-8-15-18(23)16(11-17(22)14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;/h7,9,14,23,25-26H,8,10-11H2,1-6H3;/t21-;/m1./s1
InChIKeyURIACQYFDFQCCR-ZMBIFBSDSA-N
MW569.67 g/mol
LogP3.87
Rot. Bonds7

About CID 21118778

CID 21118778 (PubChem CID 21118778) has the molecular formula C21H30O5Pb and a molecular weight of 569.67 g/mol.

Molecular Properties

Compound NameCID 21118778
PubChem CID21118778
Molecular FormulaC21H30O5Pb
Molecular Weight569.67 g/mol
Exact Mass570.19
IUPAC Name—
SMILESCC(C)=CCC1=C(O)C(CC(=O)C(C)C)=C(O)[C@@](O)(CC=C(C)C)C1=O.[Pb]
InChIInChI=1S/C21H30O5.Pb/c1-12(2)7-8-15-18(23)16(11-17(22)14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;/h7,9,14,23,25-26H,8,10-11H2,1-6H3;/t21-;/m1./s1
InChIKeyURIACQYFDFQCCR-ZMBIFBSDSA-N
XLogP3.87
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze CID 21118778 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 21118778?
The IUPAC name of CID 21118778 (CID 21118778) is not available.
What is the SMILES notation for CID 21118778?
The canonical SMILES for CID 21118778 is CC(C)=CCC1=C(O)C(CC(=O)C(C)C)=C(O)[C@@](O)(CC=C(C)C)C1=O.[Pb].
What is the InChIKey of CID 21118778?
The InChIKey is URIACQYFDFQCCR-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H30O5.Pb/c1-12(2)7-8-15-18(23)16(11-17(22)14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;/h7,9,14,23,25-26H,8,10-11H2,1-6H3;/t21-;/m1./s1.
What are the key properties of CID 21118778?
CID 21118778 has a molecular weight of 569.67 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21118778 is sourced from PubChem (CID 21118778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).