CID 90413070

C16H18BO6 — CID 90413070

IUPAC—
SMILESOCCOc1ccc(O[B]Oc2ccc(OCCO)cc2)cc1
InChIInChI=1S/C16H18BO6/c18-9-11-20-13-1-5-15(6-2-13)22-17-23-16-7-3-14(4-8-16)21-12-10-19/h1-8,18-19H,9-12H2
InChIKeyMORYLDRZYCVNQE-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.42
Rot. Bonds10

About CID 90413070

CID 90413070 (PubChem CID 90413070) has the molecular formula C16H18BO6 and a molecular weight of 317.13 g/mol.

Molecular Properties

Compound NameCID 90413070
PubChem CID90413070
Molecular FormulaC16H18BO6
Molecular Weight317.13 g/mol
Exact Mass317.12
IUPAC Name—
SMILESOCCOc1ccc(O[B]Oc2ccc(OCCO)cc2)cc1
InChIInChI=1S/C16H18BO6/c18-9-11-20-13-1-5-15(6-2-13)22-17-23-16-7-3-14(4-8-16)21-12-10-19/h1-8,18-19H,9-12H2
InChIKeyMORYLDRZYCVNQE-UHFFFAOYSA-N
XLogP1.42
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
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bis[[4-(2-hydroxyethoxy)phenyl]methyl]azanium
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2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
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2-[4-[3-[4-(2-hydroxyethoxy)phenyl]oxiran-2-yl]phenoxy]ethanol
CID 158770285
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
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Frequently Asked Questions

What is the IUPAC name of CID 90413070?
The IUPAC name of CID 90413070 (CID 90413070) is not available.
What is the SMILES notation for CID 90413070?
The canonical SMILES for CID 90413070 is OCCOc1ccc(O[B]Oc2ccc(OCCO)cc2)cc1.
What is the InChIKey of CID 90413070?
The InChIKey is MORYLDRZYCVNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BO6/c18-9-11-20-13-1-5-15(6-2-13)22-17-23-16-7-3-14(4-8-16)21-12-10-19/h1-8,18-19H,9-12H2.
What are the key properties of CID 90413070?
CID 90413070 has a molecular weight of 317.13 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90413070 is sourced from PubChem (CID 90413070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).