CID 177084488

C14H18BO2 — CID 177084488

IUPAC—
SMILESO[B]Oc1cc2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C14H18BO2/c16-15-17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h9,16H,1-8H2
InChIKeyDMBLSSUGEIHHID-UHFFFAOYSA-N
MW229.11 g/mol
LogP2.35
Rot. Bonds2

About CID 177084488

CID 177084488 (PubChem CID 177084488) has the molecular formula C14H18BO2 and a molecular weight of 229.11 g/mol.

Molecular Properties

Compound NameCID 177084488
PubChem CID177084488
Molecular FormulaC14H18BO2
Molecular Weight229.11 g/mol
Exact Mass229.14
IUPAC Name—
SMILESO[B]Oc1cc2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C14H18BO2/c16-15-17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h9,16H,1-8H2
InChIKeyDMBLSSUGEIHHID-UHFFFAOYSA-N
XLogP2.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 52.35
H-Bond Donors ≤ 51
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 177084488?
The IUPAC name of CID 177084488 (CID 177084488) is not available.
What is the SMILES notation for CID 177084488?
The canonical SMILES for CID 177084488 is O[B]Oc1cc2c(c3c1CCCC3)CCCC2.
What is the InChIKey of CID 177084488?
The InChIKey is DMBLSSUGEIHHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BO2/c16-15-17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h9,16H,1-8H2.
What are the key properties of CID 177084488?
CID 177084488 has a molecular weight of 229.11 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177084488 is sourced from PubChem (CID 177084488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).