CID 123339044

C12H20BO2 — CID 123339044

IUPAC—
SMILESC=CC=C([B]OC(C)(C)C(C)(C)O)C=C
InChIInChI=1S/C12H20BO2/c1-7-9-10(8-2)13-15-12(5,6)11(3,4)14/h7-9,14H,1-2H2,3-6H3
InChIKeyRDNZQXZGZWTFPS-UHFFFAOYSA-N
MW207.10 g/mol
LogP2.43
Rot. Bonds6

About CID 123339044

CID 123339044 (PubChem CID 123339044) has the molecular formula C12H20BO2 and a molecular weight of 207.10 g/mol.

Molecular Properties

Compound NameCID 123339044
PubChem CID123339044
Molecular FormulaC12H20BO2
Molecular Weight207.10 g/mol
Exact Mass207.16
IUPAC Name—
SMILESC=CC=C([B]OC(C)(C)C(C)(C)O)C=C
InChIInChI=1S/C12H20BO2/c1-7-9-10(8-2)13-15-12(5,6)11(3,4)14/h7-9,14H,1-2H2,3-6H3
InChIKeyRDNZQXZGZWTFPS-UHFFFAOYSA-N
XLogP2.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123339044?
The IUPAC name of CID 123339044 (CID 123339044) is not available.
What is the SMILES notation for CID 123339044?
The canonical SMILES for CID 123339044 is C=CC=C([B]OC(C)(C)C(C)(C)O)C=C.
What is the InChIKey of CID 123339044?
The InChIKey is RDNZQXZGZWTFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BO2/c1-7-9-10(8-2)13-15-12(5,6)11(3,4)14/h7-9,14H,1-2H2,3-6H3.
What are the key properties of CID 123339044?
CID 123339044 has a molecular weight of 207.10 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123339044 is sourced from PubChem (CID 123339044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).