CID 158190542

C20H22BO2 — CID 158190542

IUPAC—
SMILESCC1(C)O[B]OC1(C)C.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C6H12BO2/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-5(2)6(3,4)9-7-8-5/h1-10H;1-4H3
InChIKeyBOWVOVLRVMLZBI-UHFFFAOYSA-N
MW305.21 g/mol
LogP5.12
Rot. Bonds

About CID 158190542

CID 158190542 (PubChem CID 158190542) has the molecular formula C20H22BO2 and a molecular weight of 305.21 g/mol.

Molecular Properties

Compound NameCID 158190542
PubChem CID158190542
Molecular FormulaC20H22BO2
Molecular Weight305.21 g/mol
Exact Mass305.17
IUPAC Name—
SMILESCC1(C)O[B]OC1(C)C.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C6H12BO2/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-5(2)6(3,4)9-7-8-5/h1-10H;1-4H3
InChIKeyBOWVOVLRVMLZBI-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.21
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158190542?
The IUPAC name of CID 158190542 (CID 158190542) is not available.
What is the SMILES notation for CID 158190542?
The canonical SMILES for CID 158190542 is CC1(C)O[B]OC1(C)C.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of CID 158190542?
The InChIKey is BOWVOVLRVMLZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C6H12BO2/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-5(2)6(3,4)9-7-8-5/h1-10H;1-4H3.
What are the key properties of CID 158190542?
CID 158190542 has a molecular weight of 305.21 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158190542 is sourced from PubChem (CID 158190542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).