CID 18764013

C12H17BO2- — CID 18764013

IUPAC—
SMILES[B-]c1cccc(OC(C)C)c1OC(C)C
InChIInChI=1S/C12H17BO2/c1-8(2)14-11-7-5-6-10(13)12(11)15-9(3)4/h5-9H,1-4H3/q-1
InChIKeyQVEXMRYZTBRGFA-UHFFFAOYSA-N
MW204.08 g/mol
LogP2.05
Rot. Bonds4

About CID 18764013

CID 18764013 (PubChem CID 18764013) has the molecular formula C12H17BO2- and a molecular weight of 204.08 g/mol.

Molecular Properties

Compound NameCID 18764013
PubChem CID18764013
Molecular FormulaC12H17BO2-
Molecular Weight204.08 g/mol
Exact Mass204.13
IUPAC Name—
SMILES[B-]c1cccc(OC(C)C)c1OC(C)C
InChIInChI=1S/C12H17BO2/c1-8(2)14-11-7-5-6-10(13)12(11)15-9(3)4/h5-9H,1-4H3/q-1
InChIKeyQVEXMRYZTBRGFA-UHFFFAOYSA-N
XLogP2.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 18764013?
The IUPAC name of CID 18764013 (CID 18764013) is not available.
What is the SMILES notation for CID 18764013?
The canonical SMILES for CID 18764013 is [B-]c1cccc(OC(C)C)c1OC(C)C.
What is the InChIKey of CID 18764013?
The InChIKey is QVEXMRYZTBRGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2/c1-8(2)14-11-7-5-6-10(13)12(11)15-9(3)4/h5-9H,1-4H3/q-1.
What are the key properties of CID 18764013?
CID 18764013 has a molecular weight of 204.08 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18764013 is sourced from PubChem (CID 18764013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).