CID 164541274

C16H19BO2 — CID 164541274

IUPAC—
SMILES[B]c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
InChIInChI=1S/C16H19BO2/c1-9-4-5-12-11(6-9)15-13(18)7-10(17)8-14(15)19-16(12,2)3/h6-8,11-12,18H,4-5H2,1-3H3/t11?,12-/m1/s1
InChIKeyKVLUJJYBPLZTGE-PIJUOVFKSA-N
MW254.14 g/mol
LogP2.80
Rot. Bonds

About CID 164541274

CID 164541274 (PubChem CID 164541274) has the molecular formula C16H19BO2 and a molecular weight of 254.14 g/mol.

Molecular Properties

Compound NameCID 164541274
PubChem CID164541274
Molecular FormulaC16H19BO2
Molecular Weight254.14 g/mol
Exact Mass254.15
IUPAC Name—
SMILES[B]c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
InChIInChI=1S/C16H19BO2/c1-9-4-5-12-11(6-9)15-13(18)7-10(17)8-14(15)19-16(12,2)3/h6-8,11-12,18H,4-5H2,1-3H3/t11?,12-/m1/s1
InChIKeyKVLUJJYBPLZTGE-PIJUOVFKSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 164541274?
The IUPAC name of CID 164541274 (CID 164541274) is not available.
What is the SMILES notation for CID 164541274?
The canonical SMILES for CID 164541274 is [B]c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21.
What is the InChIKey of CID 164541274?
The InChIKey is KVLUJJYBPLZTGE-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H19BO2/c1-9-4-5-12-11(6-9)15-13(18)7-10(17)8-14(15)19-16(12,2)3/h6-8,11-12,18H,4-5H2,1-3H3/t11?,12-/m1/s1.
What are the key properties of CID 164541274?
CID 164541274 has a molecular weight of 254.14 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164541274 is sourced from PubChem (CID 164541274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).