CID 71054457

C16H20BO3 — CID 71054457

IUPAC—
SMILES[B]=C(c1ccc(C)cc1C)C1(O)CCCCC1C(=O)O
InChIInChI=1S/C16H20BO3/c1-10-6-7-12(11(2)9-10)14(17)16(20)8-4-3-5-13(16)15(18)19/h6-7,9,13,20H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyHBUWSFIOQWPYOU-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.00
Rot. Bonds3

About CID 71054457

CID 71054457 (PubChem CID 71054457) has the molecular formula C16H20BO3 and a molecular weight of 271.14 g/mol.

Molecular Properties

Compound NameCID 71054457
PubChem CID71054457
Molecular FormulaC16H20BO3
Molecular Weight271.14 g/mol
Exact Mass271.15
IUPAC Name—
SMILES[B]=C(c1ccc(C)cc1C)C1(O)CCCCC1C(=O)O
InChIInChI=1S/C16H20BO3/c1-10-6-7-12(11(2)9-10)14(17)16(20)8-4-3-5-13(16)15(18)19/h6-7,9,13,20H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyHBUWSFIOQWPYOU-UHFFFAOYSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.00
H-Bond Donors ≤ 52
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 71054457?
The IUPAC name of CID 71054457 (CID 71054457) is not available.
What is the SMILES notation for CID 71054457?
The canonical SMILES for CID 71054457 is [B]=C(c1ccc(C)cc1C)C1(O)CCCCC1C(=O)O.
What is the InChIKey of CID 71054457?
The InChIKey is HBUWSFIOQWPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BO3/c1-10-6-7-12(11(2)9-10)14(17)16(20)8-4-3-5-13(16)15(18)19/h6-7,9,13,20H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of CID 71054457?
CID 71054457 has a molecular weight of 271.14 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71054457 is sourced from PubChem (CID 71054457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).