CID 59817203

C34H46O3Se- — CID 59817203

IUPAC—
SMILESCCC(=C1C=C(C(C)(C)C)OC(C(C)(C)C)=C1)C1=C([O-])C(=CC2=CC(C(C)(C)C)=[Se]C(C(C)(C)C)=C2)C1=O
InChIInChI=1S/C34H47O3Se/c1-14-22(21-18-24(31(2,3)4)37-25(19-21)32(5,6)7)28-29(35)23(30(28)36)15-20-16-26(33(8,9)10)38-27(17-20)34(11,12)13/h15-19,35H,14H2,1-13H3/p-1
InChIKeyOGQTZYMYGRQWQA-UHFFFAOYSA-M
MW581.70 g/mol
LogP7.50
Rot. Bonds3

About CID 59817203

CID 59817203 (PubChem CID 59817203) has the molecular formula C34H46O3Se- and a molecular weight of 581.70 g/mol.

Molecular Properties

Compound NameCID 59817203
PubChem CID59817203
Molecular FormulaC34H46O3Se-
Molecular Weight581.70 g/mol
Exact Mass582.26
IUPAC Name—
SMILESCCC(=C1C=C(C(C)(C)C)OC(C(C)(C)C)=C1)C1=C([O-])C(=CC2=CC(C(C)(C)C)=[Se]C(C(C)(C)C)=C2)C1=O
InChIInChI=1S/C34H47O3Se/c1-14-22(21-18-24(31(2,3)4)37-25(19-21)32(5,6)7)28-29(35)23(30(28)36)15-20-16-26(33(8,9)10)38-27(17-20)34(11,12)13/h15-19,35H,14H2,1-13H3/p-1
InChIKeyOGQTZYMYGRQWQA-UHFFFAOYSA-M
XLogP7.50
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59817203?
The IUPAC name of CID 59817203 (CID 59817203) is not available.
What is the SMILES notation for CID 59817203?
The canonical SMILES for CID 59817203 is CCC(=C1C=C(C(C)(C)C)OC(C(C)(C)C)=C1)C1=C([O-])C(=CC2=CC(C(C)(C)C)=[Se]C(C(C)(C)C)=C2)C1=O.
What is the InChIKey of CID 59817203?
The InChIKey is OGQTZYMYGRQWQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H47O3Se/c1-14-22(21-18-24(31(2,3)4)37-25(19-21)32(5,6)7)28-29(35)23(30(28)36)15-20-16-26(33(8,9)10)38-27(17-20)34(11,12)13/h15-19,35H,14H2,1-13H3/p-1.
What are the key properties of CID 59817203?
CID 59817203 has a molecular weight of 581.70 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59817203 is sourced from PubChem (CID 59817203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).