CID 59817189

C33H44O3Se- — CID 59817189

IUPAC—
SMILESCC(=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/C33H45O3Se/c1-19(21-17-23(30(2,3)4)36-24(18-21)31(5,6)7)27-28(34)22(29(27)35)14-20-15-25(32(8,9)10)37-26(16-20)33(11,12)13/h14-18,34H,1-13H3/p-1
InChIKeySUENYOHFKFNKQP-UHFFFAOYSA-M
MW567.67 g/mol
LogP7.11
Rot. Bonds2

About CID 59817189

CID 59817189 (PubChem CID 59817189) has the molecular formula C33H44O3Se- and a molecular weight of 567.67 g/mol.

Molecular Properties

Compound NameCID 59817189
PubChem CID59817189
Molecular FormulaC33H44O3Se-
Molecular Weight567.67 g/mol
Exact Mass568.25
IUPAC Name—
SMILESCC(=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/C33H45O3Se/c1-19(21-17-23(30(2,3)4)36-24(18-21)31(5,6)7)27-28(34)22(29(27)35)14-20-15-25(32(8,9)10)37-26(16-20)33(11,12)13/h14-18,34H,1-13H3/p-1
InChIKeySUENYOHFKFNKQP-UHFFFAOYSA-M
XLogP7.11
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 57.11
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 59817189?
The IUPAC name of CID 59817189 (CID 59817189) is not available.
What is the SMILES notation for CID 59817189?
The canonical SMILES for CID 59817189 is CC(=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 59817189?
The InChIKey is SUENYOHFKFNKQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H45O3Se/c1-19(21-17-23(30(2,3)4)36-24(18-21)31(5,6)7)27-28(34)22(29(27)35)14-20-15-25(32(8,9)10)37-26(16-20)33(11,12)13/h14-18,34H,1-13H3/p-1.
What are the key properties of CID 59817189?
CID 59817189 has a molecular weight of 567.67 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59817189 is sourced from PubChem (CID 59817189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).