CID 72522478

C13H17BO2 — CID 72522478

IUPAC—
SMILES[B]CC=CCCCC(O)c1ccccc1O
InChIInChI=1S/C13H17BO2/c14-10-6-2-1-3-8-12(15)11-7-4-5-9-13(11)16/h2,4-7,9,12,15-16H,1,3,8,10H2
InChIKeyCZBRRMCKKSXVSP-UHFFFAOYSA-N
MW216.09 g/mol
LogP2.74
Rot. Bonds6

About CID 72522478

CID 72522478 (PubChem CID 72522478) has the molecular formula C13H17BO2 and a molecular weight of 216.09 g/mol.

Molecular Properties

Compound NameCID 72522478
PubChem CID72522478
Molecular FormulaC13H17BO2
Molecular Weight216.09 g/mol
Exact Mass216.13
IUPAC Name—
SMILES[B]CC=CCCCC(O)c1ccccc1O
InChIInChI=1S/C13H17BO2/c14-10-6-2-1-3-8-12(15)11-7-4-5-9-13(11)16/h2,4-7,9,12,15-16H,1,3,8,10H2
InChIKeyCZBRRMCKKSXVSP-UHFFFAOYSA-N
XLogP2.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 72522478?
The IUPAC name of CID 72522478 (CID 72522478) is not available.
What is the SMILES notation for CID 72522478?
The canonical SMILES for CID 72522478 is [B]CC=CCCCC(O)c1ccccc1O.
What is the InChIKey of CID 72522478?
The InChIKey is CZBRRMCKKSXVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO2/c14-10-6-2-1-3-8-12(15)11-7-4-5-9-13(11)16/h2,4-7,9,12,15-16H,1,3,8,10H2.
What are the key properties of CID 72522478?
CID 72522478 has a molecular weight of 216.09 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72522478 is sourced from PubChem (CID 72522478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).